mirror of https://github.com/abinit/abinit.git
30154 lines
1.2 MiB
30154 lines
1.2 MiB
<?xml version="1.0" ?>
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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>-1 -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>-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>-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="3" 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="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="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>1 -1 -1</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>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>-1 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>-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>-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>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 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>-1 -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 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 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>-1 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 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 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 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 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 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 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 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 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 -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 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 -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 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 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 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 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 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 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 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 -1 -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 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 -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 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 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 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 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 -1 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 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="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="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="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 -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 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 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 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="2" value=" 0.1205187348E-02" text="(O1_x-O1_x[1 0 0])^1(O1_z-O2_z[1 0 1])^1(O1_z-O1_z[1 1 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" 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="3" 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="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="2" 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="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="2" atom_b="2" 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="2" 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="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="2" atom_b="2" 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="2" 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="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" 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="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="2" atom_b="2" 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="2" 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="3" 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="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="2" 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="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 -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 -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="3" 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="3" 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="3" 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 -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="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="3" 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="3" 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 -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="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="3" 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 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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 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="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="3" 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 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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 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="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="3" 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="3" 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 -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="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="3" 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="3" 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 -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="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="3" 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 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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 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="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="2" atom_b="4" direction="x" 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="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=" 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="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="2" 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="2" atom_b="2" direction="x" 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=" 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="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="2" 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="2" atom_b="2" 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=" 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="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="2" atom_b="4" 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>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<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="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="2" atom_b="4" 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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|
<displacement_diff atom_a="2" atom_b="2" 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=" 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="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="2" 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="2" atom_b="2" 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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<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="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>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" atom_b="2" direction="x" 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=" 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="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="4" direction="x" 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="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>
|
|
</coefficient>
|
|
<coefficient number="3" value=" -0.8120713995E-01" text="(Ti_y-O1_y)^2(Ti_y-O1_y[1 1 0])^1(eta_1)^1">
|
|
<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>
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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>
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|
<cell_b>1 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="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>
|
|
<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>-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="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>
|
|
<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>-1 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="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="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="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="3" 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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<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="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="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="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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|
<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 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="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="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=" 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="2">
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<cell_a>0 0 0</cell_a>
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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 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="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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<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 -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="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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<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 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="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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|
<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 -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="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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|
<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>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="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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|
<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>-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="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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|
<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>-1 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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>
|
|
</coefficient>
|
|
<coefficient number="4" value=" 0.6032117421E-02" text="(O1_x-O1_x[1 0 0])^1(O1_x-O1_x[0 1 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" 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="2" 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="2" 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="2" 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="3" 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="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="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="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="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="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="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="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="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="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="4" 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="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="4" 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="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="4" 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="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="4" 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="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="4" 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="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="4" 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="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="4" 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="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="3" 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="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="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="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="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="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="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="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="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="2" 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="2" 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="2" 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>
|
|
</coefficient>
|
|
<coefficient number="5" value=" -0.1030888489E+00" text="(Ti_y-O1_y[1 1 0])^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>1 1 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>-1 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>-1 1 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>1 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 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="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=" 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="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=" 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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<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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<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 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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<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 -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="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=" 1" voigt=" 3"/>
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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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<strain power=" 1" voigt=" 3"/>
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" voigt=" 3"/>
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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=" 3"/>
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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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<strain power=" 1" voigt=" 3"/>
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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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<strain power=" 1" voigt=" 1"/>
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</term>
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<cell_a>0 0 0</cell_a>
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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="x" power="2">
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<cell_a>0 0 0</cell_a>
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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="x" power="2">
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<cell_a>0 0 0</cell_a>
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<strain power=" 1" 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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<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="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=" 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="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=" 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="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=" 2"/>
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</term>
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</coefficient>
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<coefficient number="6" value=" -0.3183223915E-02" text="(Ti_x-O1_x)^1(Ti_y-O1_y)^2(Ti_x-O1_x[1 1 0])^1">
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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="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="2" 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="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 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 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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</term>
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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 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 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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</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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<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 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>1 0 0</cell_b>
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</displacement_diff>
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</term>
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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 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="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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<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_a>0 0 0</cell_a>
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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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</term>
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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_a>0 0 0</cell_a>
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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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</term>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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</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_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="1">
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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</term>
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
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</term>
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|
|
<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 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>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>1 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="2" direction="y" power="2">
|
|
<cell_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 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="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 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="2" direction="y" power="2">
|
|
<cell_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 -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="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 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="7" value=" 0.2438320879E-03" text="(Ca_y-O2_y[1 0 0])^2(O1_z-O2_z)^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" 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="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="0" atom_b="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</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="0" atom_b="3" 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="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="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="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>-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="0" atom_b="3" 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="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>1 -1 -1</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="0" 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="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="0" 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="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="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</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="0" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 -1</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="0" 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="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="0" atom_b="2" 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="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="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="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 -1 -1</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="0" atom_b="2" 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="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 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 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 -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="0" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 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 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 -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="0" atom_b="2" 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="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="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="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 -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="0" atom_b="2" 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="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="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="y" power="2">
|
|
<cell_a>0 0 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>-1 -1 -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="0" atom_b="3" 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="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="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="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>-1 -1 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="0" atom_b="3" 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="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>1 -1 -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="0" 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="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="0" 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="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="0" atom_b="4" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -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="0" atom_b="4" 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="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="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="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="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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 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 -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="0" atom_b="4" 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="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>-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 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 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 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 -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="0" atom_b="4" 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="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="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="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 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 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 -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="0" atom_b="4" 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="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="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="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="8" value=" -0.4912914192E-02" text="(Ca_x-O1_x)^1(Ca_z-Ca_z[1 1 0])^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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 1 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -1</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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</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="0" 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>
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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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</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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<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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</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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<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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<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="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="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=" 5"/>
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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="0" 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=" 5"/>
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</term>
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|
</coefficient>
|
|
<coefficient number="9" value=" -0.4814192032E-01" text="(Ca_x-Ca_x[1 0 0])^1(Ca_y-O2_y[1 0 0])^1(O1_z-O2_z)^1(eta_1)^1">
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<term weight=" 1.000000">
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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>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>1 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a="2" 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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<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="0" 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>-1 -1 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" atom_b="3" direction="z" 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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<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="0" 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>-1 0 -1</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" 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=" 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="0" 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>1 -1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a="2" 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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<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="0" 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>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="2" 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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<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="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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<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="2" 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=" 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="0" 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 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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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<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="0" 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 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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 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="0" 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 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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 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="0" 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>0 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" 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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<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="0" 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 -1 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" 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="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 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">
|
|
<cell_a>0 0 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="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="0" 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">
|
|
<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="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="0" 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 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="3" atom_b="4" 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="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 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>0 0 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" 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>
|
|
<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="0" 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>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 1</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="0" 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="4" direction="y" 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="2" 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>
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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="0" 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="4" direction="y" 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="2" 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">
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|
<displacement_diff atom_a="0" atom_b="0" 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>
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|
<cell_b>-1 -1 1</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="0" 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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" 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="0" 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>
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|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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=" 3"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="10" value=" 0.6693764556E-03" text="(O1_x-O2_x)^1(O1_z-O2_z)^1(O1_z-O2_z[1 0 1])^1">
|
|
<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>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" atom_b="3" 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="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="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="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="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="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="1">
|
|
<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="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="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="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="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="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="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>
|
|
</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 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" 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="2" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<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="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="2" 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>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" 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>
|
|
</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="2" atom_b="3" 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="2" 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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|
</term>
|
|
<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="3" 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="3" atom_b="2" direction="z" power="1">
|
|
<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="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="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="3" 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="3" atom_b="2" direction="y" 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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|
<displacement_diff atom_a="3" 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>
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|
</displacement_diff>
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<displacement_diff atom_a="3" 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="3" 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="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="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="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="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="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="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 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" 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="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="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="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="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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" atom_b="4" 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="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="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="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="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="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="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 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" 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="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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="11" value=" 0.2290516547E-05" text="(Ti_x-Ti_x[1 0 0])^1(O1_z-O2_z[1 0 1])^2(O1_x-O1_x[1 0 1])^1">
|
|
<term weight=" 1.000000">
|
|
<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="2" atom_b="3" 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="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="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="2" 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="2" 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="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="2" 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="2" 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="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="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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>1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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="2" 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="2" 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="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="2" atom_b="3" 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="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="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="2" atom_b="3" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 -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>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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="2" 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="2" 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="1" 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="3" atom_b="2" 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="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="1" 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="3" 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="3" 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="1" 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="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 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 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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>
|
|
<displacement_diff atom_a="3" 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="3" 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="1" 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="3" 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="3" 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="1" 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="3" atom_b="2" 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="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="1" 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="3" 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="3" 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="1" 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="3" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 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 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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>
|
|
<displacement_diff atom_a="4" atom_b="2" 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="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="1" 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="4" atom_b="2" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 -1</cell_b>
|
|
</displacement_diff>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="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="2" 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="2" 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="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="2" atom_b="4" 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="12" value=" -0.6959160738E-02" text="(Ti_x-O1_x)^1(Ti_x-Ti_x[1 0 0])^1(Ti_y-O1_y[1 1 0])^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="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="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="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="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="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="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="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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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>
|
|
<displacement_diff atom_a="1" 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="13" value=" 0.1030394317E-02" text="(Ti_x-O1_x)^3(Ti_x-O1_x[1 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="1" atom_b="2" 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="1" atom_b="2" direction="x" 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="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="1" 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="1" atom_b="2" 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="1" atom_b="2" direction="x" 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="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="1" 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="1" atom_b="3" 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="1" atom_b="3" direction="y" 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="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="1" atom_b="3" direction="y" 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="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="1" 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="1" atom_b="3" 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="1" 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="1" atom_b="4" 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="1" atom_b="4" direction="y" 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="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="1" atom_b="4" direction="y" 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="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="1" 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="1" atom_b="4" 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="1" 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="1" atom_b="4" 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="1" atom_b="4" direction="x" 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="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="1" 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="1" atom_b="4" 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="1" atom_b="4" direction="x" 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="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="1" 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="1" atom_b="3" 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="1" atom_b="3" direction="z" 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="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="1" atom_b="3" direction="z" 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="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="1" 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="1" atom_b="3" 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="1" 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="1" atom_b="2" 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="1" atom_b="2" direction="z" 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="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="1" 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="1" atom_b="2" 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="1" atom_b="2" direction="z" 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="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="14" value=" -0.3371567038E-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="15" value=" 0.8353024518E-02" text="(Ti_y-O1_y)^3(Ti_y-O1_y[1 1 0])^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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="16" value=" 0.1267692138E+00" text="(Ti_y-Ti_y[1 0 0])^1(O1_y-O1_y[1 0 0])^1(eta_2)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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>
|
|
<displacement_diff atom_a="3" 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="1" 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="3" 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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" 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="3" 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="1" 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="3" 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="1" 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="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=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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=" 2"/>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="17" value=" 0.4675117403E-03" text="(Ca_y-O2_y[1 0 0])^1(Ca_z-Ca_z[1 1 0])^3">
|
|
<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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" direction="z" 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="3" 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="0" direction="z" 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="3" 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="0" direction="z" 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="3" 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="z" 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="3" 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="z" 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="3" 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="0" direction="z" 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="3" 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="0" direction="z" 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="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="0" atom_b="0" direction="z" 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="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="0" atom_b="0" direction="z" 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="2" 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="0" direction="z" 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="2" 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="0" direction="z" 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="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="0" atom_b="0" direction="z" 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="2" 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="0" direction="z" 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="2" 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="0" direction="z" 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="2" 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="0" direction="z" 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="2" 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="0" direction="z" 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="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="0" atom_b="0" direction="x" 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="2" direction="z" 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="0" direction="x" 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="2" direction="z" 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="0" direction="x" 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="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="0" atom_b="0" direction="x" 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="2" 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="0" direction="x" 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="2" 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="0" direction="x" 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="2" 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="0" direction="x" 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="2" 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="0" direction="x" 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="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="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="3" direction="z" 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="0" direction="y" 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="3" 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="0" direction="y" 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="3" 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="0" direction="y" 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="3" 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="0" direction="y" 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="3" 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="0" direction="y" 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="3" direction="z" 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="0" direction="y" 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="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="0" atom_b="0" direction="y" 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="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="0" atom_b="0" direction="y" 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="4" 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="0" direction="y" 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="4" 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="0" direction="y" 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="4" 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="0" direction="y" 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="4" 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="0" direction="y" 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="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="0" atom_b="0" direction="y" 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="4" 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="0" direction="y" 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="4" 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="0" direction="y" 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="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="0" atom_b="0" direction="x" 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="4" 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="0" direction="x" 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="4" 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="0" direction="x" 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="4" 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="0" direction="x" 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="4" 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="0" direction="x" 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="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="0" atom_b="0" direction="x" 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="4" 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="0" direction="x" 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="4" 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="0" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="18" value=" -0.1335342983E-03" text="(Ti_x-O1_x)^1(Ti_x-Ti_x[1 0 0])^1(O1_x-O1_x[0 1 0])^1(O1_x-O2_x[1 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="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="2" 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 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="2" 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 -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="2" 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>
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|
|
<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>
|
|
<displacement_diff atom_a="2" 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="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="2" 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="2" 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="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="2" 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="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="19" value=" -0.1475393503E-02" text="(Ti_y-O1_y)^2(O1_x-O1_x[1 0 0])^1(O1_x-O1_x[0 1 0])^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>
|
|
<displacement_diff atom_a="2" 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>
|
|
</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="2" 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>
|
|
</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="2" 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>
|
|
</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="2" 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>
|
|
</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="3" 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="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="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="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="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="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="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="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="3" 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="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="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="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="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="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="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="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="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="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="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="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="4" 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="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="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="4" 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="3" 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="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="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="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="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>
|
|
</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="2" 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>
|
|
</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="2" 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>
|
|
</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="2" 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>
|
|
</term>
|
|
</coefficient>
|
|
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<term weight=" 1.000000">
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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 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 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="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 -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="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>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="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="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 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="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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<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="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="0" 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="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 -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 -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="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="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 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="4" 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="0" 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="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 -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 -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="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="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 -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="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="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 1</cell_b>
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</displacement_diff>
|
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<strain power=" 1" voigt=" 1"/>
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</term>
|
|
</coefficient>
|
|
<coefficient number="21" value=" 0.2890756035E-03" text="(Ca_x-O1_x)^1(Ca_y-Ca_y[1 0 0])^2(Ca_x-O2_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="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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<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>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="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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<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>-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="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="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="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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<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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<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>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="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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<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>-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 -1</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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<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>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_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>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="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="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="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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<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_b>-1 -1 -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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</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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<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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|
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|
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|
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</term>
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<cell_a>0 0 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>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>
|
|
<displacement_diff atom_a="0" 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="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="0" 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="22" value=" 0.9059886392E-03" text="(Ca_x-Ti_x)^2(Ca_y-O2_y[1 0 0])^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="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="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="3" 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="3" 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="3" 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>-1 -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>-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="3" 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 -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>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 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>-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="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="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="2" 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="2" 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>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 -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="2" 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="2" 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>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 -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="2" 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 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 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 -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 -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="2" 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>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 -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="2" 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="2" 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>0 -1 -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 -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="2" 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 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>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>-1 -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>-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="3" 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="3" 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>-1 -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>-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="3" 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 -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>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 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>-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="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="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="4" 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="4" 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="4" 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 -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 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 -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 -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="4" 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="4" 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 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 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 -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 -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="4" 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="4" 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 -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 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 -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 -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="4" 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="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="23" value=" 0.8206338804E-03" text="(Ti_y-O1_y)^1(O1_x-O1_x[1 0 0])^1(O1_x-O1_x[0 1 0])^1(O1_y-O1_y[0 1 0])^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="2" 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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" 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="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 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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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="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="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="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="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="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="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="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="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="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="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="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>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>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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="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="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="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="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="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="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="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="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="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="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="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>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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" 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="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="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>
|
|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="24" value=" -0.8376506065E-03" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^1(Ca_y-Ca_y[1 0 0])^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>
|
|
<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="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="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 -1 -1</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="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>
|
|
<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="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 -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="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 -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="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>
|
|
<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="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 -1 -1</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="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>
|
|
<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="3" 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>
|
|
<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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -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 -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="1">
|
|
<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="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="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>
|
|
<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="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="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="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="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>
|
|
<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="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="1">
|
|
<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="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="0" 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="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 -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>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="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="0" 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="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>
|
|
<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>
|
|
</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="1">
|
|
<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="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="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>
|
|
<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>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="25" value=" 0.1926705973E-02" text="(Ti_x-O1_x)^2(Ti_y-O1_y[1 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="26" value=" 0.1392677443E-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="27" value=" -0.5980412651E-04" text="(Ca_y-O1_y)^1(Ti_x-O1_x)^1(O1_x-O1_x[0 1 0])^2">
|
|
<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="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="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="y" power="1">
|
|
<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="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="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="y" power="1">
|
|
<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="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="2">
|
|
<cell_a>0 0 0</cell_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>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="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="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="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="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="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>
|
|
<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="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>
|
|
<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="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="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="2">
|
|
<cell_a>0 0 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="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="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="x" power="1">
|
|
<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="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="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="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>
|
|
<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="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="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="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="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="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="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>
|
|
<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="x" power="1">
|
|
<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="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="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="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="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="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>
|
|
<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="z" power="1">
|
|
<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="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="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="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>
|
|
<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="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="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="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="1">
|
|
<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="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="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="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="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="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="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="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="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>
|
|
<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="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="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="z" power="1">
|
|
<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="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="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="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="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="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="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>
|
|
<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="z" power="1">
|
|
<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="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="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="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="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="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="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="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="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="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="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="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="x" power="1">
|
|
<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="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="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="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="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="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="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="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="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="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="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="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="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="1">
|
|
<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="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="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="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="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="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="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="y" power="1">
|
|
<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="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="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="y" power="1">
|
|
<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="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="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="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="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="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="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="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="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="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="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="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="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="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="28" value=" 0.4960459564E-02" text="(Ca_y-O1_y)^1(Ca_x-Ca_x[1 1 0])^1(Ti_y-O1_y)^1(O1_y-O1_y[0 1 0])^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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 1 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="2" 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="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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 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="2" 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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<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="2" 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="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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 -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="2" 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="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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -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="2" 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="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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 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="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="29" value=" 0.9524994742E-02" text="(Ca_x-O1_x)^2(Ca_x-O2_x[1 0 0])^1(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>
|
|
<displacement_diff atom_a="0" 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="y" 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="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="y" 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="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="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="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="y" 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="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="y" 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="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="y" 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="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="y" 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="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="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="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="x" 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="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="x" 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="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="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="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="x" 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="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="x" 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="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="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=" 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="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>-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="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="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="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="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="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="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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<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="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="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="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="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="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="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="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="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="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="2">
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<cell_a>0 0 0</cell_a>
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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 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="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="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="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="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="2">
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<cell_a>0 0 0</cell_a>
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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 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="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="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="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="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="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="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=" 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="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>
|
|
<strain power=" 1" voigt=" 3"/>
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|
</term>
|
|
</coefficient>
|
|
<coefficient number="30" value=" 0.7123047600E-03" text="(Ca_y-O1_y)^2(Ca_y-O2_y[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="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="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>
|
|
</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 -1</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>
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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="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="3" 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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</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="3" 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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</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="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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</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="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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</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="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="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="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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</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="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="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="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="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="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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<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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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>
|
|
</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="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="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 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 -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 -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="2" 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="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>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="3" 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="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="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="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>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 -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>-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>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>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="3" 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="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="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="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 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="4" 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="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="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="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="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="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>-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 -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 -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="4" 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="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>-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 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 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="4" 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="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="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="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="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="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 -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="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="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="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="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 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="31" value=" 0.1156766033E-02" text="(Ca_x-O1_x)^2(Ca_x-Ca_x[1 0 0])^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="0" 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="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="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>-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>-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="0" 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="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="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="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="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="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="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="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="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="0" 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="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="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>-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>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="0" 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="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="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>-1 -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>-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="0" atom_b="0" 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="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="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="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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="0" 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="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="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="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="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="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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="32" value=" 0.1029454686E-03" text="(Ca_x-Ca_x[1 0 0])^1(Ca_x-O2_x[1 0 0])^1(O1_x-O1_x[1 0 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 -1 -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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>1 -1 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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 -1 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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>1 -1 -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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 -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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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 -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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 -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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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 -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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-1 -1 -1</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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" power="1">
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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="0" 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 -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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>-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 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="33" value=" 0.7889294835E-03" text="(Ca_x-Ca_x[1 0 0])^1(Ca_y-O2_y[1 0 0])^1(O1_x-O2_x)^1(O1_z-O2_z)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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>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="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="0" 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>-1 -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="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="0" 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>-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>
|
|
<displacement_diff atom_a="2" 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="0" atom_b="0" 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>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="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="0" 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>-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="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="0" 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>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>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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>1 -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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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>-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="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="0" 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 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="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="0" 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>-1 -1 -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="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="0" 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>-1 1 -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>
|
|
<displacement_diff atom_a="3" 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="0" 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 -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="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="0" 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>-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="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="0" 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 1 -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="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="0" 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 -1 -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>
|
|
<displacement_diff atom_a="3" 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="0" atom_b="0" 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>-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="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="0" 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>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="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="0" 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 -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="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="0" 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 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="2" 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="0" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 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>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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 -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="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="0" 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 -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="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="0" 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 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="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="0" 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 -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="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="0" 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 -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="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="0" 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 -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="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="0" 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 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="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="34" value=" 0.5618586865E-03" text="(Ti_x-O1_x[1 1 0])^2(Ti_z-O1_z[1 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>1 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>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>-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>-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>-1 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>-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>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>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 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 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 -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 -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 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 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 -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 -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 1 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 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 -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 -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 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 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 -1 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 -1 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>1 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>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>-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>-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>-1 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>-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>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>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 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 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 -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 -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 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 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 -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 -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 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 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 -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 -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 -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 -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 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 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="35" value=" -0.2060397369E-01" text="(Ca_y-O1_y)^1(Ca_x-Ca_x[1 0 0])^1(Ti_x-O1_x)^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="0" direction="x" power="1">
|
|
<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="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="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="0" 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="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="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="0" 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="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="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="0" 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="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="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="0" 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="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="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="0" 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="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="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="0" 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="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="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="0" 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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="0" 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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="0" 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="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="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="0" 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="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="0" 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="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">
|
|
<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="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>
|
|
<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="0" 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="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">
|
|
<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="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>
|
|
<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="0" 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="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="0" 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="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">
|
|
<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="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>
|
|
<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="0" 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="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>
|
|
</coefficient>
|
|
<coefficient number="36" value=" -0.1260439270E-02" text="(Ti_x-Ti_x[1 0 0])^2(Ti_y-Ti_y[1 0 0])^1(O1_y-O1_y[1 1 1])^1">
|
|
<term weight=" 1.000000">
|
|
<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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="1" direction="y" power="1">
|
|
<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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="3" atom_b="3" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" 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="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="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="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="37" value=" -0.2778068177E-03" text="(Ti_y-O1_y[1 1 0])^1(Ti_z-O1_z[1 1 0])^1(Ti_z-Ti_z[1 1 0])^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>1 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>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>1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</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>-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>-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>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</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>-1 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>-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>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</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>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>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>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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>1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</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 1 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 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 1</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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>0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 -1 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 -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 1</cell_b>
|
|
</displacement_diff>
|
|
</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>1 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>1 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>1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</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>-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>-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>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</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>-1 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>-1 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>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</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>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>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>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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>1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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>-1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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 1</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 -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 -1</cell_b>
|
|
</displacement_diff>
|
|
</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 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 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 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="38" value=" -0.3153616720E-03" text="(O1_x-O2_x[1 0 1])^1(O1_z-O1_z[1 1 0])^2(O1_y-O1_y[1 0 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>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 1 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>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>0 -1 -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 -1 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>-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>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 1 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>-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 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 -1 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>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>0 -1 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 -1 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>-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 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 1 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>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 -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 -1 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>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>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 1 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>-1 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 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="3" direction="z" 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="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="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="3" direction="z" 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="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="3" 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="3" direction="z" 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="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="3" 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="3" atom_b="3" direction="z" 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="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="3" 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="3" direction="z" 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="3" 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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|
<displacement_diff atom_a="2" 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="2" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 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 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>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>-1 -1 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 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>-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>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 -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>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>1 -1 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 -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>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>-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 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>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="39" value=" -0.3559274779E-02" text="(Ti_y-O1_y[1 1 0])^2(O1_y-O1_y[1 0 0])^1(O1_y-O1_y[0 1 0])^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>1 1 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>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 1 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>-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>-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 -1 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>-1 1 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>-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 1 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>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>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 -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>1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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="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="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="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="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="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="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="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="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="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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="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="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="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="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="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="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="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="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="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 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>
|
|
<displacement_diff atom_a="2" 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="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="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="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="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="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="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="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="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="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="40" value=" 0.3004120062E-02" text="(Ti_y-O1_y[1 1 0])^2(O1_x-O2_x)^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>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 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>-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="1" 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 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>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 -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>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>
|
|
</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 -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="1" 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>-1 0 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>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="1" 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="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="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="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="1" 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="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="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="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="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="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="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="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="1" 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="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="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="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="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="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="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="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="1" 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="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="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="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="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="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="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="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="1" 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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="41" value=" -0.1238566701E-02" text="(Ca_x-Ti_x)^1(Ca_x-Ca_x[1 0 0])^1(Ca_x-Ca_x[1 1 0])^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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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>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>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>-1 -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>-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>-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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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">
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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>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="z" 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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" 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="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="0" 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="42" value=" -0.2886731980E-03" text="(Ca_x-O2_x[1 0 0])^1(Ca_y-O2_y[1 0 0])^1(O1_z-O2_z)^1(O1_x-O1_x[1 0 0])^1">
|
|
<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>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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="3" 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="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" direction="z" 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="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="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="0" atom_b="3" 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="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="2" 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="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="0" atom_b="3" 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="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="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="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="0" atom_b="3" 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="z" 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="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="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="0" atom_b="3" 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="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="2" 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="3" 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="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="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="0" 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="2" 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="2" 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="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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="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="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" 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="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="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="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" direction="z" power="1">
|
|
<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="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -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>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
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<displacement_diff atom_a="3" 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="z" 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="4" 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="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="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>
|
|
</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 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 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="z" 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="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" 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="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="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="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="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="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 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="z" 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="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" 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="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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="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="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="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="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="z" 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="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="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="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="x" 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="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="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 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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="43" value=" 0.2435735781E-03" text="(Ca_x-O1_x)^3(Ca_x-O2_x[1 0 0])^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="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="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="3" 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="3">
|
|
<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>-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>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>1 -1 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 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>-1 -1 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="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="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="3" 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="3">
|
|
<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>-1 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 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 1 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="2" 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="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="y" power="1">
|
|
<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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</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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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="3">
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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="y" power="3">
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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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</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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<cell_a>0 0 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="3">
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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 -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="3">
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<cell_a>0 0 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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<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="3">
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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="4" direction="x" power="3">
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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="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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<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
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<cell_a>0 0 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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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="3">
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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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<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="4" direction="x" power="3">
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<cell_a>0 0 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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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="3">
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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="3">
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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>-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="3">
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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="3">
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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="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="3">
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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="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="z" power="3">
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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="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="3">
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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 -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="3">
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<cell_a>0 0 0</cell_a>
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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 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="3">
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<cell_a>0 0 0</cell_a>
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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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</displacement_diff>
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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="3">
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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 -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="3">
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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 -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="3">
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<cell_a>0 0 0</cell_a>
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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 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="3">
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<cell_a>0 0 0</cell_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 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="3">
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<cell_a>0 0 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 -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="3">
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<cell_a>0 0 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 -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="3">
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|
<cell_a>0 0 0</cell_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 1</cell_b>
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|
</displacement_diff>
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|
</term>
|
|
</coefficient>
|
|
<coefficient number="44" value=" -0.4192768451E-03" text="(Ca_y-O1_y)^1(Ca_x-Ti_x)^1(O1_z-O2_z)^1(O1_z-O1_z[1 0 0])^1">
|
|
<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>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="2" 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="2" 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="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>
|
|
</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>
|
|
</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="z" 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="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="2" 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="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>
|
|
<displacement_diff atom_a="2" 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="2" atom_b="2" 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="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 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" 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="2" 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="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>
|
|
<displacement_diff atom_a="2" 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="2" 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="45" value=" -0.1230375946E-03" text="(Ca_x-Ti_x)^1(Ca_x-Ca_x[1 1 0])^3">
|
|
<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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="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="0" 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="1" 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="0" 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="1" direction="z" 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="0" 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="1" 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="0" 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="1" 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="0" 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="1" 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="0" 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="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="0" atom_b="0" 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="1" 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="0" 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="1" 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="0" 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="1" 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="0" 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="1" direction="z" 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="0" 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="1" 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="0" 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="1" 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="0" 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="1" 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="0" 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="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="0" atom_b="0" 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="1" 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="0" 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="1" 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="0" direction="z" power="3">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="46" value=" 0.5744539735E-03" text="(Ca_x-O1_x)^2(Ca_y-O2_y[1 0 0])^1(Ca_z-Ca_z[1 1 0])^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="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="0" atom_b="0" 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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="1">
|
|
<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="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="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>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="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="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="1">
|
|
<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="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="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>1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="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="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="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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="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="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="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="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="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="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="1">
|
|
<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="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="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="1">
|
|
<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="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="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">
|
|
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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="1">
|
|
<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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 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="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="4" 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="0" 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="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="1">
|
|
<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="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="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="1">
|
|
<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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -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="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="1">
|
|
<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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="47" value=" -0.1035537685E-01" text="(Ca_x-Ti_x)^1(Ti_x-O1_x)^1(eta_1)^1">
|
|
<term weight=" 1.000000">
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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 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=" 1"/>
|
|
</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="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=" 1"/>
|
|
</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="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=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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>
|
|
</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=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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>
|
|
</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=" 1"/>
|
|
</term>
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|
<term weight=" 1.000000">
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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 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=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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 -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=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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>
|
|
</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=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<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="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=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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 -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=" 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="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="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
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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>
|
|
</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>
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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="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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|
<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>
|
|
</displacement_diff>
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|
<strain power=" 1" voigt=" 2"/>
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|
</term>
|
|
<term weight=" 1.000000">
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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 -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">
|
|
<cell_a>0 0 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="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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<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=" 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="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="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=" 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="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">
|
|
<cell_a>0 0 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="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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<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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<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="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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|
<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>
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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="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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|
<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>
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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="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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|
<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>
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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="1" 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="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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<strain power=" 1" voigt=" 2"/>
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</term>
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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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<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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<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="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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|
<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>
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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="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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|
<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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<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="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="1" atom_b="4" 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="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="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>
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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="1" 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="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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|
<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="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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|
<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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|
<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="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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<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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<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="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="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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<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="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="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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<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="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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<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=" 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="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="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=" 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="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="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=" 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="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>
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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="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="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=" 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="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="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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<term weight=" 1.000000">
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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="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=" 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="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="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=" 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="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 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="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="1" atom_b="2" 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=" 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="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="1" 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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<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="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="1" atom_b="2" 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=" 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="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="1" atom_b="2" 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=" 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="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="z" 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=" 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="1">
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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="1" atom_b="2" direction="z" 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=" 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="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">
|
|
<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="48" value=" 0.5516067792E-03" text="(Ca_z-Ca_z[1 1 0])^1(O1_z-O2_z)^1(O1_x-O1_x[1 0 0])^1">
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|
<term weight=" 1.000000">
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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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="2" 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">
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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 -1 0</cell_b>
|
|
</displacement_diff>
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<displacement_diff atom_a="2" atom_b="3" direction="z" 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="2" atom_b="2" 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="0" 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="2" 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>
|
|
</displacement_diff>
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<displacement_diff atom_a="2" 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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|
</term>
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<term weight=" 1.000000">
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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 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="2" 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="2" atom_b="2" direction="x" power="1">
|
|
<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="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="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="3" 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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|
</term>
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|
<term weight="-1.000000">
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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 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" direction="z" 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="3" 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>
|
|
</term>
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<term weight=" 1.000000">
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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 1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" 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>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" 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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|
</term>
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|
<term weight="-1.000000">
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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 -1 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="3" atom_b="2" 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="3" 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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|
</term>
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|
<term weight=" 1.000000">
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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 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" 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="4" 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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|
</term>
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|
<term weight="-1.000000">
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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 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" 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="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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</term>
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|
<term weight=" 1.000000">
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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 -1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" atom_b="2" 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="4" 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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</term>
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|
<term weight="-1.000000">
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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 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" 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="4" 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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|
</term>
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|
<term weight=" 1.000000">
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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 1</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="4" 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="4" 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="0" 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="4" atom_b="3" direction="y" 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="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="0" direction="y" 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="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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="y" 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" 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="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="3" 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="0" 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="4" 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="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="0" 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="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="3" 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="0" 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="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="3" 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="0" direction="x" 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="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>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" 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="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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="0" direction="x" 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 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 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="49" value=" -0.2763253729E-03" text="(Ca_y-Ca_y[1 0 0])^1(Ca_y-O2_y[1 0 0])^1(O1_z-O2_z)^1">
|
|
<term weight=" 1.000000">
|
|
<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>
|
|
<displacement_diff atom_a="0" 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="2" 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="0" 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="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="3" 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="0" 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="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="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="0" atom_b="0" 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="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="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="0" 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="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="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="0" 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="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="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="0" 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="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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="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="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="0" 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="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="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="0" 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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" atom_b="2" 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="0" 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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="0" 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="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="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="0" 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="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="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="0" 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="x" 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="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="0" 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="x" 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="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="0" atom_b="0" 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="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="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="0" 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="z" power="1">
|
|
<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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" 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 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" 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="0" atom_b="0" 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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" 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="0" 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 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="50" value=" 0.1131032629E-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="51" value=" 0.2120773353E-03" text="(Ca_x-O1_x)^2(O1_z-O2_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="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="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="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="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="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="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 -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="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="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="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="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="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="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="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="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 -1 -1</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>
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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 0 -1</cell_b>
|
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</displacement_diff>
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|
<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="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="2" direction="z" 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="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="3" atom_b="2" 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">
|
|
<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="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>
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|
<term weight=" 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>
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|
<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="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="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 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="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="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="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="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 -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="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="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="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="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 -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 -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="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="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="y" power="2">
|
|
<cell_a>0 0 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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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>-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 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="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="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 -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="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="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="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="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="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="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="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="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="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="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="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>-1 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 -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="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="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="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="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="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="52" value=" -0.4260426158E-03" text="(Ti_y-Ti_y[1 0 0])^1(O1_x-O2_x)^1(O1_y-O1_y[1 0 0])^1(O1_x-O2_x[1 0 1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="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>1 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="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>-1 -1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="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>1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="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>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="53" value=" 0.3779278795E-02" text="(Ti_x-O1_x)^2(Ti_y-O1_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="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="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="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="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>1 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="y" power="2">
|
|
<cell_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="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="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="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="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="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="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>1 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="z" power="2">
|
|
<cell_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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="54" value=" -0.1880724601E-03" text="(Ti_y-Ti_y[1 0 0])^1(Ti_x-O1_x[1 1 1])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" 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="1" 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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" 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="1" atom_b="3" 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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" 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="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="1" 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="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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" 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="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="1" 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="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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" 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="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="1" 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="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="1" atom_b="1" 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="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="1" atom_b="1" 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="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="1" 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="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="1" 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="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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" 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="1" 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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" 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="1" atom_b="3" 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="1" 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="1" atom_b="3" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" 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="1" 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="1" atom_b="2" 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="1" 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="1" 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="1" 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="1" atom_b="2" direction="z" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="55" value=" -0.1698893627E-02" text="(Ti_x-O1_x)^3(Ti_x-Ti_x[1 0 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" 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="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="x" 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="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="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="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="x" 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="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="3">
|
|
<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="3">
|
|
<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="3" direction="y" 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="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="3">
|
|
<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="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="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="4" direction="y" 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="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="4" direction="y" 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="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="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="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="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="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="x" 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="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="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="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="x" 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="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="3">
|
|
<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="3">
|
|
<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="3" direction="z" 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="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="3">
|
|
<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="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="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="2" direction="z" 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="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="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="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="2" direction="z" 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="1" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="56" value=" 0.3679875452E-02" text="(Ti_x-O1_x)^1(Ti_x-O1_x[1 1 0])^1(O1_x-O2_x)^1(O1_y-O1_y[0 1 0])^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="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 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 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="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="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="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="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="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>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 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="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="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="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="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 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="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="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="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>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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 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="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="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="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 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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>
|
|
<displacement_diff atom_a="4" 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="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="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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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="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 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="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 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>
|
|
<displacement_diff atom_a="3" 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="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="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>
|
|
<displacement_diff atom_a="3" 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="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="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 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="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="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 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 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="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="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="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="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="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 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 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="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="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="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="57" value=" -0.6899477675E-03" text="(Ca_y-O2_y[1 0 0])^2(O1_y-O1_y[0 1 0])^2">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" 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="2" 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="3" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 -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 -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>-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 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>1 -1 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 -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>-1 -1 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 -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>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 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>1 -1 -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 -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>-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 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 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>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 -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>-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 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>-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 -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>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 -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>-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 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>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 -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>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 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>-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 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 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 -1 -1</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 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 1 -1</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 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 -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 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 -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 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 1 -1</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 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 -1 -1</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 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 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 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>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 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>-1 -1 -1</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 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>-1 0 -1</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 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>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 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>-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 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>1 0 -1</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 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>1 -1 -1</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 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>-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 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 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>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 -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>-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 -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>-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 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>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 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>-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 -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>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 -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>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 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>-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 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 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 -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 -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 -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 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 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 -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 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 -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 -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 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 -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 -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 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 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="58" value=" 0.3582540215E-03" text="(O1_y-O1_y[1 1 0])^3(O1_y-O1_y[1 0 1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="2" 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="3" 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="3" 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="3" 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="3" 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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|
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</term>
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<displacement_diff atom_a="4" atom_b="4" direction="z" power="3">
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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="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="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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<displacement_diff atom_a="4" atom_b="4" direction="z" power="3">
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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="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="4" atom_b="4" direction="z" power="3">
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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="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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<displacement_diff atom_a="4" atom_b="4" direction="z" power="3">
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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 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="3" direction="x" power="3">
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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="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="3" atom_b="3" direction="x" power="3">
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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="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="3" atom_b="3" direction="x" power="3">
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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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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="3">
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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="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="3" atom_b="3" direction="x" power="3">
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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="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="3" atom_b="3" direction="x" power="3">
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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="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>
|
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="3" atom_b="3" direction="x" power="3">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="3" 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="3" atom_b="3" direction="x" power="3">
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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="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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</term>
|
|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="2" direction="y" power="3">
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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="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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</term>
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|
<term weight=" 1.000000">
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<displacement_diff atom_a="2" atom_b="2" direction="y" power="3">
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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="2" 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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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="3">
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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="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>-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="2" atom_b="2" direction="y" power="3">
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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="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 1</cell_b>
|
|
</displacement_diff>
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" atom_b="2" direction="y" power="3">
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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="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>
|
|
</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" 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="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 -1</cell_b>
|
|
</displacement_diff>
|
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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="2" 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="2" 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="2" 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="2" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="59" value=" 0.7423932797E-03" text="(Ca_y-O1_y)^2(Ca_x-Ti_x)^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>
|
|
<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="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
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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>-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 -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="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="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 -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="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="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="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="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="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>
|
|
</coefficient>
|
|
<coefficient number="60" value=" -0.5066482568E-02" text="(Ca_x-O2_x[1 0 0])^1(O1_x-O2_x)^1(eta_2)^1">
|
|
<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>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="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -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>
|
|
<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>-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=" 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>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="0" 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>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>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>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>1 -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 -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>-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=" 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 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>
|
|
<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 -1 -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>
|
|
<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 1 -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>
|
|
<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 -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=" 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 -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=" 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 1 -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>
|
|
<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 -1 -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="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="0" 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="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -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>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</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 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="0" 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 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="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="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="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="0" 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 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="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="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>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>
|
|
<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>-1 -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>
|
|
<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>-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>
|
|
<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>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>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>-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=" 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>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="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 -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 -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>-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>
|
|
<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 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>
|
|
<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>-1 -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=" 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>-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>
|
|
<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 -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 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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -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 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="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=" 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 -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=" 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>-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="0" 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="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -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>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</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 -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=" 2"/>
|
|
</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 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="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -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="0" 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=" 2"/>
|
|
</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 -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=" 2"/>
|
|
</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 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>
|
|
</coefficient>
|
|
</Heff_definition>
|
|
</System_definition>
|