mirror of https://github.com/abinit/abinit.git
1106 lines
222 KiB
XML
1106 lines
222 KiB
XML
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<cell>
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-1 0 -1
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<cell>
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-1 0 -1
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</data>
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-1 0 0
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-1 0 0
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</data>
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-1 0 1
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<cell>
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-1 0 1
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</data>
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<cell>
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-1 1 0
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</data>
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-1 1 0
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<cell>
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0 -1 -1
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<cell>
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0 -1 -1
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</data>
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<cell>
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0 -1 0
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0 -1 0
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0 -1 1
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0 -1 1
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0 0 -1
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0 0 1
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0 0 1
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0 1 -1
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0 1 -1
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0 1 0
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0 1 0
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0 1 1
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0 1 1
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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</data>
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<cell>
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1 -1 0
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</cell>
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<total_force_constant units="hartree/bohrradius**2">
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<data>
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.31696161657185E-18 -0.31696161657185E-18 0.13134720888053E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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</data>
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<cell>
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1 -1 0
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</cell>
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</total_force_constant>
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<local_force_constant units="hartree/bohrradius**2">
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<data>
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.64898481148158E-02 0.47781555550432E-18 -0.79477717207617E-18 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.79477717207617E-18 -0.31696161657185E-18 -0.64898481148158E-02 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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</data>
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<cell>
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1 0 -1
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</cell>
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</local_force_constant>
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<total_force_constant units="hartree/bohrradius**2">
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<data>
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
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0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.64898481148158E-02 0.47781555550432E-18 -0.79477717207617E-18 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.79477717207617E-18 -0.31696161657185E-18 -0.64898481148158E-02 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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</data>
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<cell>
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1 0 -1
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</cell>
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</total_force_constant>
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<local_force_constant units="hartree/bohrradius**2">
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<data>
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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0.23789180399725E-32 -0.35096720419479E-02 -0.42981086322284E-18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.44166740774548E-17 0.13018412657859E-02 0.15942957391426E-18 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
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</data>
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1 0 0
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</data>
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1 0 0
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</data>
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1 0 1
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1 0 1
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1 1 0
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1 1 0
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1 1 1
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1 1 1
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-0.27908662857265E-02 0.34996385800041E-18 0.81813116340857E-20 -0.14165584047636E+00 0.88333481549095E-17 -0.85144890070810E-17 0.19636534299924E+00 -0.11094565130819E-16 0.12953253745931E-16 -0.25959392459263E-01 0.23378254809131E-32 -0.12678464662874E-17 -0.25959392459263E-01 0.19112622220173E-17 -0.31791086883047E-17
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|
0.34996385800041E-18 0.29244772442458E-02 0.35814516963450E-18 0.88333481549095E-17 0.26036825315718E-02 0.31885914782853E-18 -0.11094565130819E-16 0.15177344328225E-01 0.18586886151117E-17 0.26709547648457E-34 -0.25959392459263E-01 -0.12678464662874E-17 0.19112622220173E-17 0.52538883552211E-02 -0.12678464662874E-17
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0.81813116340845E-20 0.35814516963450E-18 0.29244772442458E-02 -0.85144890070810E-17 0.31885914782853E-18 0.26036825315718E-02 0.12953253745931E-16 0.18586886151117E-17 0.15177344328225E-01 -0.12678464662874E-17 -0.12678464662874E-17 0.52538883552211E-02 -0.31791086883047E-17 -0.12678464662874E-17 -0.25959392459263E-01
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0.29244772442458E-02 -0.34996385800041E-18 0.35814516963450E-18 0.26036825315718E-02 -0.88333481549095E-17 0.31885914782853E-18 -0.25959392459263E-01 0.26709547648457E-34 -0.12678464662874E-17 0.15177344328225E-01 0.11094565130819E-16 0.18586886151118E-17 0.52538883552211E-02 -0.19112622220173E-17 -0.12678464662874E-17
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|
-0.34996385800041E-18 -0.27908662857265E-02 0.81813116340857E-20 -0.88333481549095E-17 -0.14165584047636E+00 -0.85144890070810E-17 0.23378254809131E-32 -0.25959392459263E-01 -0.12678464662874E-17 0.11094565130819E-16 0.19636534299924E+00 0.12953253745931E-16 -0.19112622220173E-17 -0.25959392459263E-01 -0.31791086883047E-17
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0.35814516963450E-18 0.81813116340845E-20 0.29244772442458E-02 0.31885914782853E-18 -0.85144890070810E-17 0.26036825315718E-02 -0.12678464662874E-17 -0.12678464662874E-17 0.52538883552211E-02 0.18586886151118E-17 0.12953253745931E-16 0.15177344328225E-01 -0.12678464662874E-17 -0.31791086883047E-17 -0.25959392459263E-01
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|
0.29244772442458E-02 -0.47056694730997E-32 0.81813116340857E-20 0.26036825315718E-02 -0.47024634550179E-33 -0.85144890070810E-17 -0.25959392459263E-01 0.19112622220173E-17 -0.31791086883047E-17 0.52538883552211E-02 -0.19112622220173E-17 -0.12678464662874E-17 0.15177344328225E-01 0.53926038442843E-32 0.12953253745931E-16
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-0.47056694730997E-32 0.29244772442458E-02 0.81813116340846E-20 -0.47024634550179E-33 0.26036825315718E-02 -0.85144890070810E-17 0.19112622220173E-17 0.52538883552211E-02 -0.12678464662874E-17 -0.19112622220173E-17 -0.25959392459263E-01 -0.31791086883047E-17 0.53926038442843E-32 0.15177344328225E-01 0.12953253745931E-16
|
|
0.81813116340833E-20 0.81813116340858E-20 -0.27908662857265E-02 -0.85144890070810E-17 -0.85144890070810E-17 -0.14165584047636E+00 -0.31791086883047E-17 -0.12678464662874E-17 -0.25959392459263E-01 -0.12678464662874E-17 -0.31791086883047E-17 -0.25959392459263E-01 0.12953253745931E-16 0.12953253745931E-16 0.19636534299924E+00
|
|
</dynamical_matrix>
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|
</phonon>
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|
<strain_coupling voigt=" 0">
|
|
<strain>
|
|
0.1000E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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|
0.0000E+00 0.0000E+00 0.0000E+00
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</strain>
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<correction_force units="hartree/bohrradius">
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|
-0.22933242590803E-13 -0.44275886520341E-14 -0.20127083788206E-14
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0.10658743746350E-12 -0.29306143790736E-14 -0.95060292039978E-15
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-0.23635575949514E-13 0.66771358998112E-14 0.55193908600221E-14
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-0.30742639566579E-13 0.28867651503578E-14 -0.37621001997878E-14
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|
-0.29275979356599E-13 -0.22056980190613E-14 0.12060206389860E-14
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</correction_force>
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</strain_coupling>
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<strain_coupling voigt=" 1">
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<strain>
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|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.1000E+01 0.0000E+00
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|
0.0000E+00 0.0000E+00 0.0000E+00
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</strain>
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|
<correction_force units="hartree/bohrradius">
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|
0.57318158639365E-15 0.41589482161332E-13 0.15536896431878E-14
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|
0.17436529524584E-13 -0.74090873873982E-13 -0.38414420303783E-14
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-0.32819484996830E-14 -0.28137358056317E-15 -0.40334618884044E-14
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-0.83764869720344E-14 0.33863532145482E-13 0.44914379364857E-14
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|
-0.63512756392603E-14 -0.10807668522684E-14 0.18297763391092E-14
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</correction_force>
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</strain_coupling>
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<strain_coupling voigt=" 2">
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|
<strain>
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|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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|
0.0000E+00 0.0000E+00 0.1000E+01
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|
</strain>
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|
<correction_force units="hartree/bohrradius">
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|
0.50909811983263E-15 0.80795796578797E-16 0.41640762898380E-13
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|
0.17010863418049E-13 -0.63109620220100E-14 -0.76077229650335E-13
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-0.31030258317416E-14 -0.24544841314424E-14 -0.23192327060457E-14
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-0.62647520240598E-14 0.34240591581708E-14 0.42328352058936E-15
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|
-0.81521836820806E-14 0.52605911987029E-14 0.36332415937411E-13
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</correction_force>
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</strain_coupling>
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<strain_coupling voigt=" 3">
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|
<strain>
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|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.5000E+00
|
|
0.0000E+00 0.5000E+00 0.0000E+00
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|
</strain>
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|
<correction_force units="hartree/bohrradius">
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|
-0.12357278621282E-14 0.94292538603672E-14 0.10090179676810E-13
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|
0.25423346816921E-14 -0.19956349393501E-13 -0.25130091124223E-13
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|
-0.14944528492993E-14 -0.61302326095925E-14 -0.44337855798633E-14
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|
0.80706063340207E-16 0.33613815142480E-14 0.14015458272492E-13
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|
0.10713996639528E-15 0.13295946628479E-13 0.54582387547843E-14
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|
</correction_force>
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</strain_coupling>
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<strain_coupling voigt=" 4">
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|
<strain>
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|
0.0000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
0.5000E+00 0.0000E+00 0.0000E+00
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|
</strain>
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|
<correction_force units="hartree/bohrradius">
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|
0.21412490064242E-14 -0.11027210091064E-14 -0.46779130847068E-14
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|
-0.15861683881762E-13 0.24960493691480E-14 0.50514413802410E-13
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|
0.36004180732033E-14 -0.15301911879720E-14 -0.11148157264973E-13
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|
-0.11456177220392E-14 0.31846335041004E-16 -0.16142245395179E-13
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|
0.11265634524173E-13 0.10501649288944E-15 -0.18546098057551E-13
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|
</correction_force>
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</strain_coupling>
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<strain_coupling voigt=" 5">
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<strain>
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|
0.0000E+00 0.5000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00
|
|
0.0000E+00 0.0000E+00 0.0000E+00
|
|
</strain>
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|
<correction_force units="hartree/bohrradius">
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|
0.60210799822319E-14 -0.37014208337285E-14 -0.13198138755992E-14
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|
-0.23477183859452E-13 0.45024997036385E-13 0.24190440395072E-14
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0.27583680202538E-14 -0.95963837328343E-14 -0.14261441492881E-14
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|
0.13960717213350E-13 -0.17136679865085E-13 0.15335049229675E-15
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|
0.73701864361569E-15 -0.14590512604737E-13 0.17356349308331E-15
|
|
</correction_force>
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|
</strain_coupling>
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|
</System_definition>
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