mirror of https://github.com/abinit/abinit.git
2848 lines
104 KiB
XML
2848 lines
104 KiB
XML
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="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="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="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="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="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="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="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="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="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="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>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="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="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="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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="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>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="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="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="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>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-1 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="2" value=" -0.8065962844E-02" text="(Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^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="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="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="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>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</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 -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 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 -1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="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 -1 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>-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="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="0" atom_b="3" direction="x" power="2">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="2" direction="y" power="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">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>-1 0 0</cell_b>
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</displacement_diff>
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</term>
|
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="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>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="2" direction="z" power="2">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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</displacement_diff>
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</term>
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="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="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="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="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="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="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="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="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="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
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</term>
|
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="x" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="2" direction="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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<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="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 -1 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="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="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="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="0" atom_b="4" direction="y" power="2">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="0" atom_b="3" direction="z" power="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>
|
|
<term weight="-1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 -1 0</cell_b>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="0" atom_b="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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</term>
|
|
<term weight=" 1.000000">
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|
<displacement_diff atom_a="0" atom_b="4" direction="y" power="2">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>-1 0 0</cell_b>
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|
</displacement_diff>
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|
<displacement_diff atom_a="0" atom_b="3" direction="z" power="1">
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|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 -1</cell_b>
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</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="3" value=" -0.1533152608E+00" text="(Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y[1 0 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>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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|
<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="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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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 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">
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="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">
|
|
<cell_a>0 0 0</cell_a>
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|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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</term>
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<term weight=" 1.000000">
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|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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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>
|
|
<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="1" atom_b="3" direction="y" power="1">
|
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<cell_a>0 0 0</cell_a>
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<cell_b>0 0 0</cell_b>
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</displacement_diff>
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<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
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</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="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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</term>
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<term weight="-1.000000">
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|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
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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="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="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="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 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>
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|
</displacement_diff>
|
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</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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<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>
|
|
</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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<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>
|
|
</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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<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>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="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>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="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>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="4" value=" 0.9102390609E-01" text="(Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y)^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</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>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="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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<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="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="1" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="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="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="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="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="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="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<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="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="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="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<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>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="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>
|
|
</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 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="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="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="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 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>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="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="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="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="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="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="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>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="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>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="5" value=" 0.1429292207E+00" text="(O1_x-Ru_x)^1(O1_y-Ru_y[-1 0 0])^1(O1_x-O2_x[-1 1 0])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" 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="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>-1 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" 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="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="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="2" 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="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="2" atom_b="3" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="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="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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" 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="3" 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="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="3" 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="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="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" atom_b="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="3" 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="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 -1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="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="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="3" atom_b="2" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="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="3" 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="3" 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="3" 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="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="3" atom_b="4" direction="y" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="3" 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="3" 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="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="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="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="3" 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="2" 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="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>-1 0 1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" 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="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="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="2" 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="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="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="2" 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="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>-1 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" 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="4" atom_b="3" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
<coefficient number="6" value=" 0.7959292797E-01" text="(O1_y-Ru_y)^1(O1_x-Sr_x)^1(O1_z-Sr_z[0 1 1])^1">
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" 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="2" atom_b="0" 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="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="2" 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="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="0" 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="2" 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="0" 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight="-1.000000">
|
|
<displacement_diff atom_a="2" atom_b="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="2" 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="2" 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="2" 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="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="2" 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="2" 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="2" atom_b="0" 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="2" atom_b="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="2" 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="0" 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="2" 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="0" 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="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="3" 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="3" atom_b="0" 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="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="3" 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="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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 0 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
<term weight=" 1.000000">
|
|
<displacement_diff atom_a="3" atom_b="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="3" 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="0" direction="z" power="1">
|
|
<cell_a>0 0 0</cell_a>
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|
</displacement_diff>
|
|
<displacement_diff atom_a="4" 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="4" 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="4" atom_b="0" 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="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="4" 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="4" atom_b="0" 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="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="4" 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="4" atom_b="0" 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="0" 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>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="0" 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="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="4" 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="4" 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="4" 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="4" 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="4" atom_b="0" 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="0" 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>0 0 -1</cell_b>
|
|
</displacement_diff>
|
|
<displacement_diff atom_a="4" atom_b="0" 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="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="4" 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="4" 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="4" 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="4" 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="4" atom_b="0" 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="0" direction="x" power="1">
|
|
<cell_a>0 0 0</cell_a>
|
|
<cell_b>0 1 0</cell_b>
|
|
</displacement_diff>
|
|
</term>
|
|
</coefficient>
|
|
</Heff_definition>
|