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|
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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
</strain>
<correction_force units="hartree/bohrradius">
0.57775844492516E-15 0.83948766263744E-17 0.32065062897090E-14
-0.24493387216168E-14 0.20547112304291E-15 -0.65058884453095E-14
0.51991216915480E-15 -0.83778962362076E-16 -0.95624185597142E-15
-0.11666906607701E-14 -0.10538048250418E-15 0.42832024050371E-14
0.25183587683070E-14 -0.24706554803022E-16 -0.27578393465205E-16
</correction_force>
</strain_coupling>
<strain_coupling voigt=" 5">
<strain>
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>
<correction_force units="hartree/bohrradius">
0.26612912719705E-14 0.32181525831348E-14 -0.15720316007990E-16
-0.74031140268246E-14 -0.65733235718534E-14 0.17587189649443E-15
0.48243249641956E-14 -0.11082668382930E-15 -0.11944097418568E-15
0.16223822168585E-15 0.43999713754109E-14 -0.39258060547896E-16
-0.24474043102734E-15 -0.93397370286310E-15 -0.14525457528649E-17
</correction_force>
</strain_coupling>
<Heff_definition>
<coefficient number="1" value=" -0.8120713995E-01" text="(Ti_y-O1_y)^2(Ti_y-O1_y[1 1 0])^1(eta_1)^1">
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<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>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<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>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>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>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<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>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 -1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 2"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 1"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 -1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 -1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<strain power=" 1" voigt=" 3"/>
</term>
</coefficient>
</Heff_definition>
</System_definition>
|
