mirror of https://github.com/abinit/abinit.git
168357 lines
6.0 MiB
168357 lines
6.0 MiB
<?xml version="1.0" ?>
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<Heff_definition>
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<coefficient number="1" value=" -0.6551226413E-03" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^1(Ca_y-O2_y[0 -1 0])^1">
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</coefficient>
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<coefficient number="2" value=" 0.1860693456E-03" text="(Ca_x-O1_x)^1(Ca_z-O2_z[0 -1 -1])^1(Ca_z-O1_z[-1 0 0])^1(eta_1)^1">
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
|
|
</coefficient>
|
|
<coefficient number="3" value=" 0.2292485566E-03" text="(Ca_x-O1_x)^2(Ca_y-O3_y)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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</displacement_diff>
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</term>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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</term>
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</term>
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</term>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
|
|
</coefficient>
|
|
<coefficient number="4" value=" 0.2242963877E-02" text="(Ca_x-O1_x)^1(Ca_x-O2_x)^2(Ca_y-O2_y)^1">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="5" value=" 0.3326188448E-01" text="(Ca_x-O1_x)^1(Ca_z-O3_z[-1 -1 0])^1(Ca_y-Ti_y[-1 -1 0])^1(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="6" value=" -0.7532577493E-03" text="(Ca_x-O1_x)^1(Ca_y-O2_y)^1(Ca_x-O2_x[0 -1 0])^1(Ca_x-O2_x[0 -1 -1])^1">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="7" value=" 0.4220065142E-04" text="(Ca_x-O1_x)^1(Ca_y-O2_y[0 -1 -1])^1(Ca_x-O1_x[-1 0 0])^1(Ca_x-O1_x[-1 0 -1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="8" value=" -0.5978905255E-02" text="(Ca_x-O1_x)^1(Ca_z-O1_z[0 0 -1])^1(Ca_y-O2_y[0 -1 -1])^1(eta_4)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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|
</term>
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|
</coefficient>
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<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="10" value=" 0.8898562635E-01" text="(Ca_y-O1_y)^1(Ca_x-Ti_x)^1(Ca_z-Ti_z[0 -1 -1])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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|
</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="11" value=" 0.2606920672E-04" text="(Ca_x-O1_x)^1(Ca_y-O3_y)^1(Ca_y-O2_y[0 -1 -1])^1(Ca_y-Ca_y[0 0 1])^1">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="12" value=" -0.2120130589E-02" text="(Ca_x-O1_x)^1(Ca_x-O2_x)^1(Ca_y-O2_y)^1(Ca_x-Ti_x[-1 0 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="13" value=" 0.1533924625E-02" text="(Ca_x-O1_x)^1(Ca_y-O2_y)^1(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="14" value=" -0.6858325849E-03" text="(Ca_x-O1_x)^1(Ca_y-O2_y)^1(Ca_y-Ti_y)^1(Ca_y-Ti_y[0 -1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
|
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
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</displacement_diff>
|
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</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="15" value=" -0.1904708874E-03" text="(Ca_x-O1_x)^1(Ca_z-O3_z)^1(Ca_z-O3_z[-1 0 0])^1(Ca_x-Ti_x[-1 -1 -1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="16" value=" -0.1375071097E+00" text="(Ca_y-O1_y)^2(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="17" value=" 0.2012062026E-02" text="(Ca_x-O1_x)^2(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="18" value=" 0.1071667871E+00" text="(Ca_y-O1_y)^1(Ca_y-O1_y[-1 0 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="19" value=" -0.4219764609E-03" text="(Ca_x-O1_x)^1(Ca_x-O1_x[-1 0 0])^1(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="20" value=" 0.1502182202E-01" text="(Ca_x-O1_x)^1(Ca_x-Ca_x[0 0 1])^1(eta_1)^1">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 1" voigt=" 3"/>
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</term>
|
|
</coefficient>
|
|
<coefficient number="21" value=" -0.2837386066E-04" text="(Ca_x-O1_x)^1(Ca_y-O3_y)^1(Ca_x-O3_x[-1 0 0])^1">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="22" value=" 0.4740029886E-02" text="(Ca_y-O1_y)^1(Ca_y-O1_y[0 0 -1])^1(Ca_y-O1_y[-1 0 0])^1(Ca_y-O1_y[-1 0 -1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="23" value=" -0.1199106270E-02" text="(Ca_y-O1_y)^1(Ca_y-O1_y[-1 0 0])^1(Ca_y-O1_y[-1 0 -1])^1(Ca_y-Ti_y[0 0 -1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="24" value=" -0.2461706542E-01" text="(Ca_x-O1_x)^1(Ca_z-O3_z[-1 0 0])^1(Ca_y-Ti_y[0 -1 0])^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="25" value=" 0.2001678422E-03" text="(Ca_x-O1_x)^1(Ca_x-O2_x)^1(Ca_x-Ti_x[0 0 -1])^1(Ca_x-Ti_x[0 -1 -1])^1">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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</displacement_diff>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="26" value=" -0.3572356512E-01" text="(Ca_y-O1_y)^1(Ca_x-O2_x[0 -1 -1])^1(eta_1)^1">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 2"/>
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|
</term>
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|
<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="27" value=" 0.5731023602E-01" text="(Ca_y-O1_y)^1(Ca_z-O3_z)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="28" value=" -0.1132678329E-01" text="(Ca_x-O1_x)^1(Ca_x-O1_x[0 0 -1])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="29" value=" -0.1323916736E-01" text="(Ca_x-O1_x)^1(Ca_z-O1_z)^1(eta_5)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="30" value=" 0.8193196788E-03" text="(Ca_x-O1_x)^1(Ca_y-O1_y)^1(Ca_x-O2_x)^1(Ca_y-O2_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="31" value=" -0.3912584104E-01" text="(Ti_y-O1_y)^3">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="32" value=" 0.7170071564E-03" text="(Ti_x-O1_x)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="33" value=" -0.1190951242E-01" text="(Ti_x-O1_x)^1(Ti_x-O2_x)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="34" value=" 0.5552631898E-02" text="(Ti_x-O1_x)^1(Ti_x-O2_x)^2(Ti_x-O3_x)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="35" value=" 0.3460228548E-02" text="(Ti_x-O1_x)^2(Ti_y-Ti_y[0 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="36" value=" -0.1024151045E-01" text="(Ti_x-O1_x)^1(Ti_z-O2_z)^1(eta_5)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="37" value=" -0.9956069974E-02" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="38" value=" -0.1717896950E-01" text="(Ti_y-O1_y)^3(Ti_x-O2_x)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="39" value=" 0.2363454942E-02" text="(Ti_x-O1_x)^1(Ti_x-O2_x)^2(Ti_y-O2_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="40" value=" 0.2054933564E-02" text="(Ca_x-Ti_x)^2(Ca_y-Ti_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="41" value=" 0.3389420753E-02" text="(Ti_x-O1_x)^2(Ti_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="42" value=" 0.7893734155E-03" text="(Ti_x-O1_x)^1(Ti_z-O1_z)^1(Ti_y-O2_y)^1(Ti_y-O3_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="43" value=" 0.5762775791E-01" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="44" value=" -0.4428745600E-02" text="(Ti_x-O1_x)^2(Ti_y-O2_y)^1(Ti_y-Ti_y[0 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="45" value=" 0.6116673336E-02" text="(Ca_x-Ti_x)^1(Ca_y-Ti_y)^1(Ca_z-Ti_z)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="46" value=" 0.1292069749E+00" text="(Ti_y-O1_y)^1(Ti_y-O1_y[0 1 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="47" value=" 0.6088624739E-01" text="(Ti_x-O1_x)^2(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="48" value=" -0.4010268703E+00" text="(Ti_y-O1_y)^2(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="49" value=" -0.3590134289E-01" text="(Ti_y-O1_y)^1(Ti_x-O2_x)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
|
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<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
|
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<strain power=" 1" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
|
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="50" value=" -0.7493142725E-01" text="(Ti_y-O1_y)^2(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="51" value=" 0.1417178478E-01" text="(Ti_x-O1_x)^1(Ti_x-O3_x)^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 3"/>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 3"/>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
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|
</term>
|
|
</coefficient>
|
|
<coefficient number="52" value=" 0.1407662168E-02" text="(Ti_x-O1_x)^2(Ti_z-O3_z)^1">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="53" value=" 0.7295104704E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="54" value=" 0.6372645949E-02" text="(Ti_x-O1_x)^1(Ti_x-O2_x)^1(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="55" value=" -0.8645890771E-02" text="(Ti_x-O1_x)^2(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="56" value=" -0.1265801443E-02" text="(Ti_x-O1_x)^1(Ti_x-Ti_x[1 0 0])^1(Ti_y-O3_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="57" value=" 0.1223294938E-01" text="(Ti_x-O1_x)^1(Ti_z-O2_z)^1(Ti_y-O3_y)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="58" value=" 0.1289494946E-02" text="(Ti_x-O1_x)^1(Ti_x-O2_x)^1(Ti_y-O3_y)^1">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="59" value=" 0.2539754065E-03" text="(Ti_x-O1_x)^1(Ti_y-O3_y)^1(Ti_x-O3_x[0 0 1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="60" value=" -0.4534293252E-03" text="(Ti_x-O1_x)^2(Ti_y-O3_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="61" value=" 0.2933580125E-02" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="62" value=" 0.1070881449E-02" text="(Ca_x-O1_x)^3">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="63" value=" 0.2749396262E-02" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="64" value=" 0.1407701873E-02" text="(Ca_x-O1_x)^3(Ca_z-O1_z)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="65" value=" 0.3501436474E-03" text="(Ca_x-O1_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="66" value=" -0.5536272946E-01" text="(Ca_x-O1_x)^1(Ca_y-O1_y)^1(O1_y-O1_y[0 0 1])^1(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="67" value=" -0.2166078034E-01" text="(Ca_x-O1_x)^1(Ti_y-O1_y)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="68" value=" -0.5046927650E-03" text="(O1_x-O2_x)^3(O1_x-O2_x[0 -1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="69" value=" -0.1000247501E-01" text="(Ca_x-O1_x)^2(eta_5)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="70" value=" -0.1859359524E-02" text="(Ca_x-O1_x)^1(O1_z-O1_z[1 0 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="71" value=" -0.2778201917E-02" text="(Ca_x-O1_x)^1(O1_x-O1_x[0 1 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="72" value=" 0.1392677792E-02" text="(O1_x-O2_x)^1(O1_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="73" value=" 0.1596391076E-01" text="(Ti_x-O1_x)^1(O1_x-O2_x)^1(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="74" value=" -0.5830262252E-02" text="(Ca_x-O1_x)^1(Ca_y-O1_y)^1(O3_y-O1_y)^1(eta_3)^1">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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|
</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
|
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 1" voigt=" 1"/>
|
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</term>
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<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="75" value=" -0.1345554590E-02" text="(Ca_x-O1_x)^2(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="76" value=" -0.7899295421E-03" text="(O1_x-O2_x)^1(O3_x-O2_x)^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
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<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="77" value=" -0.1170566852E-01" text="(O1_x-O2_x)^2(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="78" value=" 0.1153539537E-02" text="(O1_x-O2_x)^3">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="79" value=" 0.9077532066E-03" text="(O1_x-O2_x)^1(O2_z-O3_z)^1(O2_z-O3_z[0 0 1])^1(O2_y-O1_y[-1 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="80" value=" -0.1303544511E-02" text="(O1_z-O2_z)^2(eta_6)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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</coefficient>
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<coefficient number="81" value=" -0.2181772884E-02" text="(O1_x-O2_x)^1(O3_x-O2_x)^1(eta_5)^1">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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</term>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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</term>
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|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="82" value=" 0.3776797420E-04" text="(O1_z-O2_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="83" value=" -0.2920516529E-01" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^1(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
|
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 2"/>
|
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</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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|
</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="84" value=" -0.1430388140E-03" text="(O1_x-O2_x)^2(O2_z-O3_z)^2">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="85" value=" -0.5331522764E-03" text="(O1_x-O2_x)^1(O2_y-O1_y)^1(O2_y-O1_y[0 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="86" value=" -0.1748417177E-01" text="(O1_x-O2_x)^1(O2_z-O3_z[-1 0 1])^1(O2_z-O3_z[-1 0 0])^1(eta_1)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="87" value=" -0.3163106809E-03" text="(O1_x-O2_x)^1(O2_y-O1_y[-1 1 0])^1(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
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|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="88" value=" 0.1541453315E-01" text="(O1_x-O2_x)^3(eta_3)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="89" value=" -0.2629491217E-01" text="(O1_x-O2_x)^2(O2_y-O1_y)^1(eta_6)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 5"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 5"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 4"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 4"/>
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|
</term>
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|
<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="90" value=" -0.2420187752E-01" text="(O1_x-O2_x)^1(O2_z-O3_z[-1 0 1])^1(eta_3)^1">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 1" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
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|
<term weight="-1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="91" value=" 0.1037510139E-05" text="(Ca_x-O1_x)^6">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="92" value=" 0.1347748290E-06" text="(Ca_x-O1_x)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="93" value=" 0.6814597483E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_y-O2_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="94" value=" 0.2749341811E-05" text="(Ca_x-O1_x)^4(Ca_y-O2_y)^2(Ca_y-O2_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="95" value=" 0.2775929911E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^4(Ca_y-O2_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="96" value=" 0.2756037110E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_y-O2_y[0 -1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="97" value=" 0.3639971542E-05" text="(Ca_x-O1_x)^2(Ca_z-O2_z[0 -1 -1])^2(Ca_z-O1_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="98" value=" 0.1597513588E-05" text="(Ca_x-O1_x)^4(Ca_z-O2_z[0 -1 -1])^2(Ca_z-O1_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="99" value=" 0.1104136387E-05" text="(Ca_x-O1_x)^2(Ca_z-O2_z[0 -1 -1])^4(Ca_z-O1_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="100" value=" 0.9490693120E-06" text="(Ca_x-O1_x)^2(Ca_z-O2_z[0 -1 -1])^2(Ca_z-O1_z[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="101" value=" 0.1014341088E-01" text="(Ca_x-O1_x)^2(Ca_z-O2_z[0 -1 -1])^2(Ca_z-O1_z[-1 0 0])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="102" value=" 0.7179323184E-04" text="(Ca_y-O1_y)^4">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="103" value=" 0.1374582441E-04" text="(Ca_y-O1_y)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="104" value=" 0.3720717609E-05" text="(Ca_y-O1_y)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="105" value=" 0.6133233435E-05" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^2(Ca_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="106" value=" 0.1239975080E-05" text="(Ca_x-O1_x)^4(Ca_x-O2_x)^2(Ca_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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</displacement_diff>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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</displacement_diff>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="107" value=" 0.3205208715E-05" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^4(Ca_y-O2_y)^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="108" value=" 0.2978581963E-05" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^2(Ca_y-O2_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="109" value=" 0.1373723634E-04" text="(Ca_x-Ti_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="110" value=" 0.2892178950E-05" text="(Ca_x-Ti_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="111" value=" 0.6032642149E-06" text="(Ca_x-Ti_x)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="112" value=" 0.5267107138E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 -1 0])^2(Ca_y-Ti_y[-1 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="113" value=" 0.1980911291E-04" text="(Ca_x-O1_x)^4(Ca_z-O3_z[-1 -1 0])^2(Ca_y-Ti_y[-1 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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</term>
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</term>
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</coefficient>
|
|
<coefficient number="114" value=" 0.3858442981E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 -1 0])^4(Ca_y-Ti_y[-1 -1 0])^2">
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="115" value=" 0.3162634361E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 -1 0])^2(Ca_y-Ti_y[-1 -1 0])^4">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="116" value=" 0.8173379400E-01" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 -1 0])^2(Ca_y-Ti_y[-1 -1 0])^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="117" value=" 0.3260135122E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_x-O2_x[0 -1 0])^2(Ca_x-O2_x[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="118" value=" 0.1181518184E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y[0 -1 -1])^2(Ca_x-O1_x[-1 0 0])^2(Ca_x-O1_x[-1 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</displacement_diff>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="119" value=" 0.2416253149E-05" text="(Ca_x-O1_x)^2(Ca_z-O1_z[0 0 -1])^2(Ca_y-O2_y[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="120" value=" 0.9788779048E-06" text="(Ca_x-O1_x)^4(Ca_z-O1_z[0 0 -1])^2(Ca_y-O2_y[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="121" value=" 0.1185232077E-05" text="(Ca_x-O1_x)^2(Ca_z-O1_z[0 0 -1])^4(Ca_y-O2_y[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="122" value=" 0.9460202200E-06" text="(Ca_x-O1_x)^2(Ca_z-O1_z[0 0 -1])^2(Ca_y-O2_y[0 -1 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</term>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<term weight=" 1.000000">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
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</term>
|
|
</coefficient>
|
|
<coefficient number="123" value=" 0.5897251697E-02" text="(Ca_x-O1_x)^2(Ca_z-O1_z[0 0 -1])^2(Ca_y-O2_y[0 -1 -1])^2(eta_4)^2">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 6"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="124" value=" 0.6564084070E-05" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^2(Ca_y-O1_y[0 0 -1])^2(Ca_x-O1_x[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
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|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="125" value=" 0.6528499833E-04" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^2(Ca_z-Ti_z[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="126" value=" 0.6949578849E-04" text="(Ca_y-O1_y)^4(Ca_x-Ti_x)^2(Ca_z-Ti_z[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="127" value=" 0.3588752207E-04" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^4(Ca_z-Ti_z[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="128" value=" 0.3277831711E-04" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^2(Ca_z-Ti_z[0 -1 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="129" value=" 0.1553171032E+00" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^2(Ca_z-Ti_z[0 -1 -1])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="130" value=" 0.1022690249E-04" text="(Ca_y-Ca_y[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="131" value=" 0.2716052366E-05" text="(Ca_y-Ca_y[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="132" value=" 0.7666827563E-06" text="(Ca_y-Ca_y[1 0 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="133" value=" 0.1412081073E-05" text="(Ca_x-O1_x)^2(Ca_y-O3_y)^2(Ca_y-O2_y[0 -1 -1])^2(Ca_y-Ca_y[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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</displacement_diff>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="134" value=" 0.2079261847E-05" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^2(Ca_y-O2_y)^2(Ca_x-Ti_x[-1 0 0])^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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</term>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
|
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</coefficient>
|
|
<coefficient number="135" value=" 0.4000279968E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_y-Ti_y[0 -1 0])^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="136" value=" 0.2084212774E-05" text="(Ca_x-O1_x)^4(Ca_y-O2_y)^2(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="137" value=" 0.8336517400E-06" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^4(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
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<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="138" value=" 0.1686787985E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_y-Ti_y[0 -1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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</displacement_diff>
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</term>
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</term>
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</displacement_diff>
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</displacement_diff>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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</displacement_diff>
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</term>
|
|
</coefficient>
|
|
<coefficient number="139" value=" 0.1623862095E-05" text="(Ca_x-O1_x)^2(Ca_y-O2_y)^2(Ca_y-Ti_y)^2(Ca_y-Ti_y[0 -1 0])^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="140" value=" 0.2925455047E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z)^2(Ca_z-O3_z[-1 0 0])^2(Ca_x-Ti_x[-1 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="141" value=" 0.1238580206E-01" text="(Ca_y-O1_y)^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="142" value=" 0.5046707374E-02" text="(Ca_y-O1_y)^6(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="143" value=" 0.1203302454E+01" text="(Ca_y-O1_y)^4(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="144" value=" 0.1647487366E-04" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="145" value=" 0.7331823095E-05" text="(Ca_y-O1_y)^4(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="146" value=" 0.6342440920E-05" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="147" value=" 0.2735837935E-05" text="(Ca_y-O1_y)^6(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="148" value=" 0.2034815513E-05" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="149" value=" 0.2478361424E-05" text="(Ca_y-O1_y)^4(Ca_y-O1_y[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="150" value=" 0.5043749554E-02" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="151" value=" 0.2920458848E-02" text="(Ca_y-O1_y)^4(Ca_y-O1_y[-1 0 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="152" value=" 0.2658730877E-02" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="153" value=" 0.6167485748E+00" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="154" value=" 0.1578354403E-04" text="(Ca_x-O1_x)^2(Ca_x-O1_x[-1 0 0])^2(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="155" value=" 0.7130306133E-05" text="(Ca_x-O1_x)^4(Ca_x-O1_x[-1 0 0])^2(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="156" value=" 0.5753416144E-05" text="(Ca_x-O1_x)^2(Ca_x-O1_x[-1 0 0])^4(Ca_y-O1_y[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="157" value=" 0.1796711406E-04" text="(Ca_x-O1_x)^2(Ca_x-O1_x[-1 0 0])^2(Ca_y-O1_y[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="158" value=" 0.5138145686E-05" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="159" value=" 0.1076248951E-05" text="(Ca_x-O1_x)^4(Ca_x-Ca_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="160" value=" 0.1695089012E-05" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="161" value=" 0.1869539144E-06" text="(Ca_x-O1_x)^6(Ca_x-Ca_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="162" value=" 0.5295276214E-06" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="163" value=" 0.3792158139E-06" text="(Ca_x-O1_x)^4(Ca_x-Ca_x[0 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="164" value=" 0.1236284661E-01" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
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</term>
|
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<term weight=" 1.000000">
|
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="165" value=" 0.3854407901E-02" text="(Ca_x-O1_x)^4(Ca_x-Ca_x[0 0 1])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="166" value=" 0.6281611156E-02" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^4(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="167" value=" 0.2423287486E+02" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[0 0 1])^2(eta_1)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="168" value=" 0.1661142883E-05" text="(Ca_x-O1_x)^2(Ca_y-O3_y)^2(Ca_x-O3_x[-1 0 0])^2">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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|
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|
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
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|
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|
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
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|
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
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|
</term>
|
|
</coefficient>
|
|
<coefficient number="169" value=" 0.6213458860E-06" text="(Ca_x-O1_x)^4(Ca_y-O3_y)^2(Ca_x-O3_x[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="170" value=" 0.7375520122E-06" text="(Ca_x-O1_x)^2(Ca_y-O3_y)^4(Ca_x-O3_x[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="171" value=" 0.7107026146E-06" text="(Ca_x-O1_x)^2(Ca_y-O3_y)^2(Ca_x-O3_x[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="172" value=" 0.1420110177E-04" text="(Ca_y-O1_y)^2(Ca_y-O1_y[0 0 -1])^2(Ca_y-O1_y[-1 0 0])^2(Ca_y-O1_y[-1 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="173" value=" 0.2517749766E-05" text="(Ca_y-O1_y)^2(Ca_y-O1_y[-1 0 0])^2(Ca_y-O1_y[-1 0 -1])^2(Ca_y-Ti_y[0 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="174" value=" 0.1770072449E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 0 0])^2(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="175" value=" 0.8712460914E-05" text="(Ca_x-O1_x)^4(Ca_z-O3_z[-1 0 0])^2(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
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<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="176" value=" 0.1679737449E-04" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 0 0])^4(Ca_y-Ti_y[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="177" value=" 0.9675287819E-05" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 0 0])^2(Ca_y-Ti_y[0 -1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="178" value=" 0.5270518856E-01" text="(Ca_x-O1_x)^2(Ca_z-O3_z[-1 0 0])^2(Ca_y-Ti_y[0 -1 0])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="179" value=" 0.9168599971E-06" text="(Ca_x-O1_x)^2(Ca_x-O2_x)^2(Ca_x-Ti_x[0 0 -1])^2(Ca_x-Ti_x[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
|
</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="180" value=" 0.2109475261E-04" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="181" value=" 0.1273167420E-04" text="(Ca_y-O1_y)^4(Ca_x-O2_x[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="182" value=" 0.2705660598E-04" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="183" value=" 0.5062728460E-05" text="(Ca_y-O1_y)^6(Ca_x-O2_x[0 -1 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="184" value=" 0.2606510248E-04" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="185" value=" 0.2025600495E-04" text="(Ca_y-O1_y)^4(Ca_x-O2_x[0 -1 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
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<cell_a>0 0 0</cell_a>
|
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<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="186" value=" 0.5670835927E-02" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="187" value=" 0.1068542293E-01" text="(Ca_y-O1_y)^4(Ca_x-O2_x[0 -1 -1])^2(eta_1)^2">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="188" value=" 0.8392921385E-02" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^4(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="189" value=" 0.2552287951E+01" text="(Ca_y-O1_y)^2(Ca_x-O2_x[0 -1 -1])^2(eta_1)^4">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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|
<strain power=" 4" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="190" value=" 0.1857617406E-04" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="191" value=" 0.2386097510E-04" text="(Ca_y-O1_y)^4(Ca_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="192" value=" 0.1334742411E-04" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="193" value=" 0.2177286410E-04" text="(Ca_y-O1_y)^6(Ca_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="194" value=" 0.6205848550E-05" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="195" value=" 0.2054281725E-04" text="(Ca_y-O1_y)^4(Ca_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="196" value=" 0.1399386906E-01" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="197" value=" 0.2608210916E-01" text="(Ca_y-O1_y)^4(Ca_z-O3_z)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="198" value=" 0.3062752907E-01" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^4(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="199" value=" 0.7533553857E+01" text="(Ca_y-O1_y)^2(Ca_z-O3_z)^2(eta_1)^4">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 2"/>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="200" value=" 0.7116345786E-05" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="201" value=" 0.1531612488E-05" text="(Ca_x-O1_x)^4(Ca_x-O1_x[0 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="202" value=" 0.1569020474E-05" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="203" value=" 0.2674878863E-06" text="(Ca_x-O1_x)^6(Ca_x-O1_x[0 0 -1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="204" value=" 0.2660169916E-06" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="205" value=" 0.2725005154E-06" text="(Ca_x-O1_x)^4(Ca_x-O1_x[0 0 -1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="206" value=" 0.5074176915E-02" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="207" value=" 0.4683774737E-02" text="(Ca_x-O1_x)^4(Ca_x-O1_x[0 0 -1])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="208" value=" 0.4006348380E-02" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="209" value=" 0.8003482924E+01" text="(Ca_x-O1_x)^2(Ca_x-O1_x[0 0 -1])^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="210" value=" 0.7266927457E-05" text="(Ca_x-O1_x)^4(Ca_z-O1_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="211" value=" 0.4114921143E-05" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="212" value=" 0.3073569526E-05" text="(Ca_x-O1_x)^6(Ca_z-O1_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="213" value=" 0.8304070225E-06" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="214" value=" 0.3670157076E-05" text="(Ca_x-O1_x)^4(Ca_z-O1_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="215" value=" 0.1930058331E-01" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^2(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="216" value=" 0.2082880478E-01" text="(Ca_x-O1_x)^4(Ca_z-O1_z)^2(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="217" value=" 0.1488531120E-01" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^4(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="218" value=" 0.1383972657E+01" text="(Ca_x-O1_x)^2(Ca_z-O1_z)^2(eta_5)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</term>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<strain power=" 4" voigt=" 4"/>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<strain power=" 4" voigt=" 4"/>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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</displacement_diff>
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<strain power=" 4" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 6"/>
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</term>
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</coefficient>
|
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<coefficient number="219" value=" 0.1081584174E-04" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(Ca_x-O2_x)^2(Ca_y-O2_y)^2">
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<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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</term>
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|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="220" value=" 0.1836233698E-04" text="(Ti_x-O1_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="221" value=" 0.5562864888E-05" text="(Ti_x-O1_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="222" value=" 0.2367832577E-05" text="(Ti_x-O1_x)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="223" value=" 0.4253981300E-03" text="(Ti_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="224" value=" 0.7095405369E-03" text="(Ti_y-O1_y)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="225" value=" 0.1586928441E-02" text="(Ti_y-O1_y)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="226" value=" 0.4538868528E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="227" value=" 0.2716758591E-04" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="228" value=" 0.9417947266E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="229" value=" 0.1307686235E-04" text="(Ti_x-O1_x)^6(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="230" value=" 0.2262927954E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="231" value=" 0.7118083547E-04" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="232" value=" 0.5902798395E-02" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="233" value=" 0.8055031096E-02" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2(eta_1)^2">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="234" value=" 0.1807677033E-01" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="235" value=" 0.1333183874E+01" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(eta_1)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="236" value=" 0.3935198698E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="237" value=" 0.3761717772E-04" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="238" value=" 0.1086595805E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="239" value=" 0.2482492122E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_x-O3_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="240" value=" 0.6366633671E-03" text="(Ti_x-Ti_x[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="241" value=" 0.1022298226E-02" text="(Ti_x-Ti_x[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="242" value=" 0.1429738847E-02" text="(Ti_x-Ti_x[1 0 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="243" value=" 0.1718588627E-03" text="(Ti_x-O1_x)^2(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="244" value=" 0.1330514701E-03" text="(Ti_x-O1_x)^4(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="245" value=" 0.3155327284E-03" text="(Ti_x-O1_x)^2(Ti_y-Ti_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="246" value=" 0.5795910616E-04" text="(Ti_x-O1_x)^6(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="247" value=" 0.5065270430E-03" text="(Ti_x-O1_x)^2(Ti_y-Ti_y[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="248" value=" 0.2011633055E-03" text="(Ti_x-O1_x)^4(Ti_y-Ti_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="249" value=" 0.5694787336E-05" text="(Ti_x-O1_x)^4(Ti_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="250" value=" 0.5979734387E-05" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="251" value=" 0.3475097800E-05" text="(Ti_x-O1_x)^6(Ti_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="252" value=" 0.4029659423E-05" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="253" value=" 0.4759674013E-05" text="(Ti_x-O1_x)^4(Ti_z-O2_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="254" value=" 0.6352663543E-02" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^2(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="255" value=" 0.7056478810E-02" text="(Ti_x-O1_x)^4(Ti_z-O2_z)^2(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
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|
<coefficient number="256" value=" 0.7488745138E-02" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^4(eta_5)^2">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="257" value=" 0.6579522543E+00" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^2(eta_5)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="258" value=" 0.3297098745E-04" text="(Ti_y-Ti_y[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="259" value=" 0.1731368761E-04" text="(Ti_y-Ti_y[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="260" value=" 0.8425174816E-05" text="(Ti_y-Ti_y[1 0 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="261" value=" 0.2425961332E-04" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="262" value=" 0.1428751892E-04" text="(Ca_x-Ti_x)^4(Ti_z-Ti_z[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="263" value=" 0.2007050114E-04" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="264" value=" 0.4177381127E-05" text="(Ca_x-Ti_x)^6(Ti_z-Ti_z[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="265" value=" 0.1090246831E-04" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="266" value=" 0.1957751177E-04" text="(Ca_x-Ti_x)^4(Ti_z-Ti_z[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="267" value=" 0.3235720338E-01" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="268" value=" 0.2670503698E-01" text="(Ca_x-Ti_x)^4(Ti_z-Ti_z[0 1 0])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="269" value=" 0.5597938607E-01" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^4(eta_1)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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</displacement_diff>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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</displacement_diff>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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</displacement_diff>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="270" value=" 0.3461921354E+03" text="(Ca_x-Ti_x)^2(Ti_z-Ti_z[0 1 0])^2(eta_1)^4">
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</displacement_diff>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="271" value=" 0.4111911655E-03" text="(Ti_y-O1_y)^4(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="272" value=" 0.1218627879E-02" text="(Ti_y-O1_y)^6(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="273" value=" 0.2908826214E-02" text="(Ti_y-O1_y)^4(Ti_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="274" value=" 0.3819404003E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="275" value=" 0.2357009019E-04" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2(Ti_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="276" value=" 0.1297118414E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4(Ti_y-O2_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="277" value=" 0.3224684389E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O2_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="278" value=" 0.2131061890E-04" text="(Ca_x-Ti_x)^2(Ca_y-Ti_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="279" value=" 0.6592726420E-05" text="(Ca_x-Ti_x)^4(Ca_y-Ti_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 -1</cell_b>
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</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="280" value=" 0.2346866141E-05" text="(Ca_x-Ti_x)^6(Ca_y-Ti_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
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<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="281" value=" 0.1419242453E-04" text="(Ca_x-Ti_x)^4(Ca_y-Ti_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="282" value=" 0.7228863963E-05" text="(Ti_x-O1_x)^2(Ti_z-O1_z)^2(Ti_y-O2_y)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="283" value=" 0.6194662159E-04" text="(Ti_x-O1_x)^2(Ti_y-O2_y)^2(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="284" value=" 0.4301626876E-04" text="(Ti_x-O1_x)^4(Ti_y-O2_y)^2(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="285" value=" 0.3584584012E-04" text="(Ti_x-O1_x)^2(Ti_y-O2_y)^4(Ti_y-Ti_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="286" value=" 0.1514593945E-03" text="(Ti_x-O1_x)^2(Ti_y-O2_y)^2(Ti_y-Ti_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="287" value=" 0.1395627037E-03" text="(Ca_x-Ti_x)^2(Ca_y-Ti_y)^2(Ca_z-Ti_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="288" value=" 0.2971826527E-03" text="(Ca_x-Ti_x)^4(Ca_y-Ti_y)^2(Ca_z-Ti_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="289" value=" 0.1548924588E-03" text="(Ca_x-Ti_x)^2(Ca_y-Ti_y)^4(Ca_z-Ti_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="290" value=" 0.5824937752E-04" text="(Ca_x-Ti_x)^2(Ca_y-Ti_y)^2(Ca_z-Ti_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="291" value=" 0.8209333244E-03" text="(Ti_y-O1_y)^4(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="292" value=" 0.8164627263E-03" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="293" value=" 0.2114991108E-02" text="(Ti_y-O1_y)^6(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="294" value=" 0.2087177011E-02" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="295" value=" 0.2106836924E-02" text="(Ti_y-O1_y)^4(Ti_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="296" value=" 0.6834278909E-01" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="297" value=" 0.1955206976E+00" text="(Ti_y-O1_y)^4(Ti_y-O1_y[0 1 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="298" value=" 0.1921602734E+00" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="299" value=" 0.1447610674E+02" text="(Ti_y-O1_y)^2(Ti_y-O1_y[0 1 0])^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="300" value=" 0.3147940676E-01" text="(Ti_y-O1_y)^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="301" value=" 0.9051560668E-01" text="(Ti_y-O1_y)^6(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="302" value=" 0.6766038570E+01" text="(Ti_y-O1_y)^4(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="303" value=" 0.1852591025E-03" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="304" value=" 0.6461096674E-03" text="(Ti_y-O1_y)^4(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="305" value=" 0.5072742911E-03" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="306" value=" 0.2035537605E-02" text="(Ti_y-O1_y)^6(Ti_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="307" value=" 0.1515781553E-02" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="308" value=" 0.2579669224E-01" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="309" value=" 0.1203555967E+00" text="(Ti_y-O1_y)^4(Ti_x-O2_x)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
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<coefficient number="310" value=" 0.9195169611E-01" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^4(eta_1)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="311" value=" 0.1027278566E+02" text="(Ti_y-O1_y)^2(Ti_x-O2_x)^2(eta_1)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="312" value=" 0.4590571369E-01" text="(Ti_y-O1_y)^4(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="313" value=" 0.1820365841E+00" text="(Ti_y-O1_y)^6(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="314" value=" 0.2602884090E+02" text="(Ti_y-O1_y)^4(eta_1)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="315" value=" 0.1512535155E-04" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="316" value=" 0.9638456681E-05" text="(Ti_x-O1_x)^4(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="317" value=" 0.7565900576E-05" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="318" value=" 0.6467553158E-05" text="(Ti_x-O1_x)^6(Ti_x-O3_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="319" value=" 0.4102326751E-05" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="320" value=" 0.6287345901E-05" text="(Ti_x-O1_x)^4(Ti_x-O3_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="321" value=" 0.3005483466E-02" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="322" value=" 0.4384771237E-02" text="(Ti_x-O1_x)^4(Ti_x-O3_x)^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
|
|
</coefficient>
|
|
<coefficient number="323" value=" 0.3845453256E-02" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^4(eta_2)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="324" value=" 0.4031871014E+01" text="(Ti_x-O1_x)^2(Ti_x-O3_x)^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="325" value=" 0.2841552764E-04" text="(Ti_x-O1_x)^2(Ti_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="326" value=" 0.2730813241E-04" text="(Ti_x-O1_x)^4(Ti_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="327" value=" 0.8903292040E-04" text="(Ti_x-O1_x)^2(Ti_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="328" value=" 0.2041494838E-04" text="(Ti_x-O1_x)^6(Ti_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="329" value=" 0.2897668326E-03" text="(Ti_x-O1_x)^2(Ti_z-O3_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="330" value=" 0.1026644961E-03" text="(Ti_x-O1_x)^4(Ti_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="331" value=" 0.1463672999E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="332" value=" 0.1705575606E-03" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="333" value=" 0.5775587405E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4(Ti_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="334" value=" 0.6111229523E-03" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="335" value=" 0.4673987853E-04" text="(Ti_x-O1_x)^4(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="336" value=" 0.1452711830E-03" text="(Ti_x-O1_x)^2(Ti_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="337" value=" 0.3445254641E-04" text="(Ti_x-O1_x)^6(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="338" value=" 0.4379253320E-03" text="(Ti_x-O1_x)^2(Ti_y-O1_y)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="339" value=" 0.1619851232E-03" text="(Ti_x-O1_x)^4(Ti_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="340" value=" 0.5990784600E-04" text="(Ti_x-O1_x)^2(Ti_x-Ti_x[1 0 0])^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="341" value=" 0.4664500089E-04" text="(Ti_x-O1_x)^4(Ti_x-Ti_x[1 0 0])^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="342" value=" 0.1857122937E-03" text="(Ti_x-O1_x)^2(Ti_x-Ti_x[1 0 0])^4(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="343" value=" 0.5714498507E-04" text="(Ti_x-O1_x)^2(Ti_x-Ti_x[1 0 0])^2(Ti_y-O3_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="1" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="344" value=" 0.1078648762E-04" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="345" value=" 0.1172558087E-04" text="(Ti_x-O1_x)^4(Ti_z-O2_z)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="346" value=" 0.9040945667E-05" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^4(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="347" value=" 0.8176844587E-05" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^2(Ti_y-O3_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="348" value=" 0.2536496946E-02" text="(Ti_x-O1_x)^2(Ti_z-O2_z)^2(Ti_y-O3_y)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="349" value=" 0.1670704992E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="350" value=" 0.1442698792E-04" text="(Ti_x-O1_x)^4(Ti_x-O2_x)^2(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="351" value=" 0.6234264819E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^4(Ti_y-O3_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="352" value=" 0.1627831042E-04" text="(Ti_x-O1_x)^2(Ti_x-O2_x)^2(Ti_y-O3_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="353" value=" 0.6285405919E-05" text="(Ti_x-O1_x)^2(Ti_y-O3_y)^2(Ti_x-O3_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="354" value=" 0.5350553769E-05" text="(Ti_x-O1_x)^4(Ti_y-O3_y)^2(Ti_x-O3_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="355" value=" 0.5328448448E-05" text="(Ti_x-O1_x)^2(Ti_y-O3_y)^4(Ti_x-O3_x[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="356" value=" 0.5284515485E-05" text="(Ti_x-O1_x)^2(Ti_y-O3_y)^2(Ti_x-O3_x[0 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="357" value=" 0.2265346972E-05" text="(Ca_x-O1_x)^4(Ca_z-O1_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="358" value=" 0.6265728853E-06" text="(Ca_x-O1_x)^6(Ca_z-O1_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="359" value=" 0.4373045706E-04" text="(O1_y-O1_y[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="360" value=" 0.4240547430E-04" text="(O1_y-O1_y[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="361" value=" 0.4269005620E-04" text="(O1_y-O1_y[1 0 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="362" value=" 0.4710064048E-04" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O1_y-O1_y[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="363" value=" 0.3160355260E-04" text="(Ca_x-O1_x)^4(Ca_y-O1_y)^2(O1_y-O1_y[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="364" value=" 0.4293010359E-04" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^4(O1_y-O1_y[0 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="365" value=" 0.5916776909E-04" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O1_y-O1_y[0 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="366" value=" 0.3075637299E-01" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O1_y-O1_y[0 0 1])^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="367" value=" 0.7607347213E-05" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="368" value=" 0.4616377928E-05" text="(Ca_x-O1_x)^4(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="369" value=" 0.2445126686E-04" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="370" value=" 0.1401725183E-05" text="(Ca_x-O1_x)^6(Ti_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="371" value=" 0.7822529821E-04" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="372" value=" 0.1756701809E-04" text="(Ca_x-O1_x)^4(Ti_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
|
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="373" value=" 0.4548701096E-02" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="374" value=" 0.5248695653E-02" text="(Ca_x-O1_x)^4(Ti_y-O1_y)^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="375" value=" 0.2440787544E-01" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^4(eta_1)^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="376" value=" 0.2868676379E+01" text="(Ca_x-O1_x)^2(Ti_y-O1_y)^2(eta_1)^4">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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|
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|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="377" value=" 0.3573146928E-05" text="(O1_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="378" value=" 0.1570581041E-05" text="(O1_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="379" value=" 0.7849916936E-06" text="(O1_x-O2_x)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="380" value=" 0.2574852711E-05" text="(O1_x-O2_x)^4(O1_x-O2_x[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="381" value=" 0.1326225421E-05" text="(O1_x-O2_x)^6(O1_x-O2_x[0 -1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="382" value=" 0.2911032693E-05" text="(O1_x-O2_x)^4(O1_x-O2_x[0 -1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="383" value=" 0.2466490184E-02" text="(Ca_x-O1_x)^4(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="384" value=" 0.1586812211E-02" text="(Ca_x-O1_x)^6(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="385" value=" 0.1477334201E-02" text="(Ca_x-O1_x)^4(eta_5)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="386" value=" 0.1146075440E-05" text="(O1_z-O1_z[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="387" value=" 0.1278368252E-06" text="(O1_z-O1_z[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="388" value=" 0.1850645133E-07" text="(O1_z-O1_z[1 0 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="389" value=" 0.2155136808E-05" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="390" value=" 0.7822744288E-06" text="(Ca_x-O1_x)^4(O1_z-O1_z[1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="391" value=" 0.4045876026E-06" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="392" value=" 0.2732084042E-06" text="(Ca_x-O1_x)^6(O1_z-O1_z[1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="393" value=" 0.8380528720E-07" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="394" value=" 0.2220671067E-06" text="(Ca_x-O1_x)^4(O1_z-O1_z[1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="395" value=" 0.1007942020E-02" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="396" value=" 0.1444600831E-02" text="(Ca_x-O1_x)^4(O1_z-O1_z[1 0 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
|
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="397" value=" 0.4215615906E-03" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="398" value=" 0.3361943152E+01" text="(Ca_x-O1_x)^2(O1_z-O1_z[1 0 0])^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="399" value=" 0.7336479574E-06" text="(O1_x-O1_x[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="400" value=" 0.1157072966E-06" text="(O1_x-O1_x[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="401" value=" 0.2182839731E-07" text="(O1_x-O1_x[0 1 0])^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="402" value=" 0.5611915451E-06" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="403" value=" 0.1827858127E-06" text="(Ca_x-O1_x)^4(O1_x-O1_x[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="404" value=" 0.9965387502E-07" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="405" value=" 0.4608117236E-07" text="(Ca_x-O1_x)^6(O1_x-O1_x[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="406" value=" 0.1953966711E-07" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="407" value=" 0.4314629892E-07" text="(Ca_x-O1_x)^4(O1_x-O1_x[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="408" value=" 0.2826151025E-03" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
|
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
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</displacement_diff>
|
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<strain power=" 2" voigt=" 3"/>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
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</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
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</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="409" value=" 0.3780815941E-03" text="(Ca_x-O1_x)^4(O1_x-O1_x[0 1 0])^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="410" value=" 0.1644808368E-03" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^4(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="411" value=" 0.5595116619E+00" text="(Ca_x-O1_x)^2(O1_x-O1_x[0 1 0])^2(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
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<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="412" value=" 0.1427779866E-06" text="(O1_z-O2_z)^6">
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="413" value=" 0.3144599699E-07" text="(O1_z-O2_z)^8">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="8">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="414" value=" 0.3000181832E-05" text="(O1_x-O2_x)^2(O1_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="415" value=" 0.1574459883E-05" text="(O1_x-O2_x)^4(O1_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="416" value=" 0.6921338427E-06" text="(O1_x-O2_x)^2(O1_z-O2_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="417" value=" 0.8601364836E-06" text="(O1_x-O2_x)^6(O1_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="418" value=" 0.1854482213E-06" text="(O1_x-O2_x)^2(O1_z-O2_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="419" value=" 0.4659578431E-06" text="(O1_x-O2_x)^4(O1_z-O2_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="420" value=" 0.3926909554E-05" text="(Ti_x-O1_x)^2(O1_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="421" value=" 0.2117565816E-05" text="(Ti_x-O1_x)^4(O1_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="422" value=" 0.2052757610E-05" text="(Ti_x-O1_x)^2(O1_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="423" value=" 0.1097427680E-05" text="(Ti_x-O1_x)^6(O1_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="424" value=" 0.1148804173E-05" text="(Ti_x-O1_x)^2(O1_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="425" value=" 0.1340238999E-05" text="(Ti_x-O1_x)^4(O1_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="426" value=" 0.2017330162E-02" text="(Ti_x-O1_x)^2(O1_x-O2_x)^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="427" value=" 0.2308951472E-02" text="(Ti_x-O1_x)^4(O1_x-O2_x)^2(eta_3)^2">
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="428" value=" 0.1722777356E-02" text="(Ti_x-O1_x)^2(O1_x-O2_x)^4(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="429" value=" 0.2305606628E+01" text="(Ti_x-O1_x)^2(O1_x-O2_x)^2(eta_3)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="430" value=" 0.5386272138E-05" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O3_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="431" value=" 0.3361472125E-05" text="(Ca_x-O1_x)^4(Ca_y-O1_y)^2(O3_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
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</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="432" value=" 0.4784384015E-05" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^4(O3_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
|
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="433" value=" 0.4444493984E-05" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O3_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="434" value=" 0.6667512481E-02" text="(Ca_x-O1_x)^2(Ca_y-O1_y)^2(O3_y-O1_y)^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
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<strain power=" 2" voigt=" 2"/>
|
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="435" value=" 0.8825818006E-03" text="(Ca_x-O1_x)^4(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="436" value=" 0.4947377292E-03" text="(Ca_x-O1_x)^6(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="437" value=" 0.1026401999E+01" text="(Ca_x-O1_x)^4(eta_3)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="438" value=" 0.4758606827E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="439" value=" 0.2874576764E-05" text="(O1_x-O2_x)^4(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="440" value=" 0.2548880448E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="441" value=" 0.1804744439E-05" text="(O1_x-O2_x)^6(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="442" value=" 0.1359128737E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="443" value=" 0.1763737838E-05" text="(O1_x-O2_x)^4(O3_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="444" value=" 0.9272271040E-03" text="(O1_x-O2_x)^2(O3_x-O2_x)^2(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="445" value=" 0.9019495089E-03" text="(O1_x-O2_x)^4(O3_x-O2_x)^2(eta_2)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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<strain power=" 2" voigt=" 1"/>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 2"/>
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|
</term>
|
|
</coefficient>
|
|
<coefficient number="446" value=" 0.8436552894E-03" text="(O1_x-O2_x)^2(O3_x-O2_x)^4(eta_2)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
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<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="447" value=" 0.1130409126E+01" text="(O1_x-O2_x)^2(O3_x-O2_x)^2(eta_2)^4">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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</coefficient>
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<coefficient number="448" value=" 0.1189990771E-02" text="(O1_x-O2_x)^4(eta_2)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="449" value=" 0.1121025528E-02" text="(O1_x-O2_x)^6(eta_2)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="450" value=" 0.1854852258E+01" text="(O1_x-O2_x)^4(eta_2)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="451" value=" 0.5268610898E-05" text="(O1_x-O2_x)^2(O2_z-O3_z)^2(O2_z-O3_z[0 0 1])^2(O2_y-O1_y[-1 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="452" value=" 0.5660136442E-03" text="(O1_z-O2_z)^4(eta_6)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="453" value=" 0.1886417274E-03" text="(O1_z-O2_z)^6(eta_6)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="454" value=" 0.4648960516E+00" text="(O1_z-O2_z)^4(eta_6)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="455" value=" 0.9349698948E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="456" value=" 0.5734605689E-05" text="(O1_x-O2_x)^4(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="457" value=" 0.5088761093E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="458" value=" 0.3606575801E-05" text="(O1_x-O2_x)^6(O3_x-O2_x)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="459" value=" 0.2716876166E-05" text="(O1_x-O2_x)^2(O3_x-O2_x)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="460" value=" 0.3548199690E-05" text="(O1_x-O2_x)^4(O3_x-O2_x)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="461" value=" 0.1854938560E-02" text="(O1_x-O2_x)^2(O3_x-O2_x)^2(eta_5)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 4"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
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<coefficient number="462" value=" 0.1792671030E-02" text="(O1_x-O2_x)^4(O3_x-O2_x)^2(eta_5)^2">
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 6"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="463" value=" 0.1988607035E-02" text="(O1_x-O2_x)^2(O3_x-O2_x)^4(eta_5)^2">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 4"/>
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|
</term>
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|
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="464" value=" 0.1019772904E+01" text="(O1_x-O2_x)^2(O3_x-O2_x)^2(eta_5)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 5"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 4" voigt=" 5"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 5"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="465" value=" 0.4226690609E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="466" value=" 0.2335620601E-05" text="(O1_x-O2_x)^4(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="467" value=" 0.2320628806E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="468" value=" 0.1344277513E-05" text="(O1_x-O2_x)^6(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="469" value=" 0.1338059016E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="470" value=" 0.1622641611E-05" text="(O1_x-O2_x)^4(O2_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="471" value=" 0.1640727206E-02" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="472" value=" 0.1438428257E-02" text="(O1_x-O2_x)^4(O2_y-O1_y[0 1 0])^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
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</term>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="473" value=" 0.1426365052E-02" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^4(eta_3)^2">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="474" value=" 0.1772363775E+01" text="(O1_x-O2_x)^2(O2_y-O1_y[0 1 0])^2(eta_3)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="475" value=" 0.1328196877E-05" text="(O1_x-O2_x)^4(O2_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="476" value=" 0.1310702786E-05" text="(O1_x-O2_x)^2(O2_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
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</term>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="477" value=" 0.7672946135E-06" text="(O1_x-O2_x)^6(O2_z-O3_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="478" value=" 0.7441784408E-06" text="(O1_x-O2_x)^2(O2_z-O3_z)^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="479" value=" 0.9296405791E-06" text="(O1_x-O2_x)^4(O2_z-O3_z)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="480" value=" 0.3233437936E-05" text="(O1_x-O2_x)^2(O2_y-O1_y)^2(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="481" value=" 0.2104933968E-05" text="(O1_x-O2_x)^4(O2_y-O1_y)^2(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="482" value=" 0.2225786388E-05" text="(O1_x-O2_x)^2(O2_y-O1_y)^4(O2_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="483" value=" 0.2211608099E-05" text="(O1_x-O2_x)^2(O2_y-O1_y)^2(O2_y-O1_y[0 1 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="484" value=" 0.4904083751E-05" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2(O2_z-O3_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="485" value=" 0.3618306690E-05" text="(O1_x-O2_x)^4(O2_z-O3_z[-1 0 1])^2(O2_z-O3_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="486" value=" 0.3895680507E-05" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^4(O2_z-O3_z[-1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="487" value=" 0.3605745239E-05" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2(O2_z-O3_z[-1 0 0])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="488" value=" 0.3653764968E-02" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2(O2_z-O3_z[-1 0 0])^2(eta_1)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="489" value=" 0.1764471758E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[-1 1 0])^2(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="490" value=" 0.1197139287E-05" text="(O1_x-O2_x)^4(O2_y-O1_y[-1 1 0])^2(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="491" value=" 0.1168190979E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[-1 1 0])^4(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="492" value=" 0.1258765911E-05" text="(O1_x-O2_x)^2(O2_y-O1_y[-1 1 0])^2(O2_z-O3_z[-1 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="493" value=" 0.1150928998E-02" text="(O1_x-O2_x)^4(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="494" value=" 0.8397831403E-03" text="(O1_x-O2_x)^6(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="495" value=" 0.1266647121E+01" text="(O1_x-O2_x)^4(eta_3)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="496" value=" 0.6590099665E-05" text="(O1_x-O2_x)^2(O2_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="497" value=" 0.1809590226E-05" text="(O1_x-O2_x)^4(O2_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="498" value=" 0.1024473597E-05" text="(O1_x-O2_x)^6(O2_y-O1_y)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="499" value=" 0.2407351806E-05" text="(O1_x-O2_x)^4(O2_y-O1_y)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="500" value=" 0.6694712285E-02" text="(O1_x-O2_x)^2(O2_y-O1_y)^2(eta_6)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="501" value=" 0.3669071503E-02" text="(O1_x-O2_x)^4(O2_y-O1_y)^2(eta_6)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 4"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="502" value=" 0.3274135618E+01" text="(O1_x-O2_x)^2(O2_y-O1_y)^2(eta_6)^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 6"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 4"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 4"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
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|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 5"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="503" value=" 0.2071560561E-05" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="504" value=" 0.1235561816E-05" text="(O1_x-O2_x)^4(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="505" value=" 0.1216779060E-05" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="506" value=" 0.7184912455E-06" text="(O1_x-O2_x)^6(O2_z-O3_z[-1 0 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
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|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="507" value=" 0.6929449171E-06" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^6">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="6">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="508" value=" 0.8646757846E-06" text="(O1_x-O2_x)^4(O2_z-O3_z[-1 0 1])^4">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="509" value=" 0.7594291227E-03" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2(eta_3)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="510" value=" 0.7020659799E-03" text="(O1_x-O2_x)^4(O2_z-O3_z[-1 0 1])^2(eta_3)^2">
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="511" value=" 0.5707794334E-03" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^4(eta_3)^2">
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 3"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
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<strain power=" 2" voigt=" 2"/>
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</term>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
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|
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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|
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
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</term>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="4">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 2" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="512" value=" 0.8507633090E+00" text="(O1_x-O2_x)^2(O2_z-O3_z[-1 0 1])^2(eta_3)^4">
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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|
<strain power=" 4" voigt=" 1"/>
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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 1 0</cell_b>
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</displacement_diff>
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|
<strain power=" 4" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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|
</displacement_diff>
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<strain power=" 4" voigt=" 2"/>
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</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
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|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
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|
</term>
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|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="4" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 4" voigt=" 1"/>
|
|
</term>
|
|
</coefficient>
|
|
</Heff_definition>
|