mirror of https://github.com/abinit/abinit.git
1224 lines
46 KiB
XML
1224 lines
46 KiB
XML
<?xml version="1.0" ?>
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<Heff_definition>
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<coefficient number=" 1" text="(O1_x-O2_x)^1(O1_y-O2_y)^1(eta_2)^1">
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 2" atom_b=" 3" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
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|
<displacement_diff atom_a=" 2" 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>
|
|
<strain power=" 1" voigt=" 2"/>
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|
</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 2" atom_b=" 3" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 0</cell_b>
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|
</displacement_diff>
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<displacement_diff atom_a=" 2" 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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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 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 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 4" 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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<strain power=" 1" voigt=" 3"/>
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<displacement_diff atom_a=" 4" 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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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 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=" 2"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 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 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 3" 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=" 4" 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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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 4" 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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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 2" 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=" 3"/>
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 4" 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=" 4" atom_b=" 2" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 2" 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=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 3" 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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<strain power=" 1" voigt=" 3"/>
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 4" 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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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 3" 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=" 2" atom_b=" 3" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 2" atom_b=" 3" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 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=" 3" direction="x" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 2" 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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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 4" 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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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 2" 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=" 2" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 -1</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 3" 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=" 3" atom_b=" 4" direction="z" power=" 1">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a=" 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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</coefficient>
|
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<coefficient number=" 2" text="(eta_1)^1(O3_z-O2_z[1 1 0])^2">
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="z" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 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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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="x" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 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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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="x" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 1</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="z" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 2" atom_b=" 3" direction="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=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 2" atom_b=" 4" direction="x" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 2" atom_b=" 3" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 0 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 4" 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 1 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 4" atom_b=" 3" direction="z" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 1 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 2"/>
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<displacement_diff atom_a=" 4" atom_b=" 2" direction="x" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 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=" 3" atom_b=" 4" direction="z" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -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=" 3" atom_b=" 4" direction="z" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 -1</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 3"/>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 -1 0</cell_b>
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</displacement_diff>
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<strain power=" 1" voigt=" 1"/>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 1"/>
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<displacement_diff atom_a=" 3" atom_b=" 4" direction="y" power=" 2">
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<cell_a> 0 0 0</cell_a>
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<cell_b> 1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<strain power=" 1" voigt=" 3"/>
|
|
<displacement_diff atom_a=" 3" 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=" 2" atom_b=" 3" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 3" atom_b=" 4" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 2" atom_b=" 3" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 2" direction="z" power=" 2">
|
|
<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">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<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>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<displacement_diff atom_a=" 4" 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">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<displacement_diff atom_a=" 4" atom_b=" 2" 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">
|
|
<strain power=" 1" voigt=" 3"/>
|
|
<displacement_diff atom_a=" 3" 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">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<displacement_diff atom_a=" 2" atom_b=" 4" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 2" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 2" atom_b=" 3" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<displacement_diff atom_a=" 2" atom_b=" 4" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 3" atom_b=" 2" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 1"/>
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" 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=" 3" atom_b=" 2" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 1"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" direction="y" power=" 2">
|
|
<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">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<displacement_diff atom_a=" 4" 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=" 3" atom_b=" 4" direction="z" power=" 2">
|
|
<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">
|
|
<strain power=" 1" voigt=" 3"/>
|
|
<displacement_diff atom_a=" 3" 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=" 3" atom_b=" 2" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 3"/>
|
|
<displacement_diff atom_a=" 3" 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=" 2" atom_b=" 3" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 3"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 2" direction="x" power=" 2">
|
|
<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">
|
|
<strain power=" 1" voigt=" 2"/>
|
|
<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=" 2" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 -1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 2"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 1"/>
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number=" 3" text="(eta_6)^1(O3_x-Sr_x[0 1 0])^1(O3_y-Sr_y[0 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 6"/>
|
|
<displacement_diff atom_a=" 4" 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=" 4" 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">
|
|
<strain power=" 1" voigt=" 4"/>
|
|
<displacement_diff atom_a=" 2" 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=" 1" direction="y" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 1" atom_b=" 2" direction="z" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 4"/>
|
|
<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=" 3" 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=" 3" atom_b=" 1" direction="x" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 4"/>
|
|
<displacement_diff atom_a=" 2" 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=" 2" 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">
|
|
<strain power=" 1" voigt=" 6"/>
|
|
<displacement_diff atom_a=" 1" atom_b=" 4" direction="y" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a=" 1" atom_b=" 4" direction="x" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 1" direction="y" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 1 0</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 6"/>
|
|
<displacement_diff atom_a=" 4" atom_b=" 1" direction="x" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 3" 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=" 3" atom_b=" 1" direction="z" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 4"/>
|
|
<displacement_diff atom_a=" 2" 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=" 1" direction="y" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 3" 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=" 3" atom_b=" 1" direction="x" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
</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>
|
|
<strain power=" 1" voigt=" 5"/>
|
|
<displacement_diff atom_a=" 1" atom_b=" 3" direction="z" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<strain power=" 1" voigt=" 6"/>
|
|
<displacement_diff atom_a=" 4" 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=" 4" atom_b=" 1" direction="y" power=" 1">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number=" 4" text="(Ti_y-O3_y[0 0 1])^2(O1_z-O2_z[0 1 0])^2">
|
|
<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=" 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=" 2" 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=" 0" atom_b=" 3" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 0" atom_b=" 4" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 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=" 2" atom_b=" 4" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a=" 0" atom_b=" 3" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 4" atom_b=" 2" direction="y" power=" 2">
|
|
<cell_a> 0 0 1</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a=" 0" atom_b=" 3" direction="z" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 3" atom_b=" 4" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a=" 0" atom_b=" 2" direction="y" power=" 2">
|
|
<cell_a> 0 0 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=" 2" 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">
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|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a=" 0" atom_b=" 2" direction="y" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a=" 4" atom_b=" 3" direction="x" power=" 2">
|
|
<cell_a> 0 0 0</cell_a>
|
|
<cell_b> 0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
</Heff_definition>
|