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File size: 11,520 Bytes
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2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.087294364594622 free_energy=-2.087294364594622 dipole="-3.29485662305727e-14 7.491642984215695e-10 3.896300780813961e-09" magmom=4.465681221070531e-15 pbc="T T T"
S 2.92950000 5.85900000 5.85900000 4.00000000 0.98460801
S 8.78850000 5.85900000 5.85900000 -4.00000000 -0.98460801
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0873004378967823 free_energy=-2.0873004378967823 dipole="-9.265759726952437e-15 -5.861219072993302e-10 -2.4270183161173243e-09" magmom=-5.118065925214059e-16 pbc="T T T"
S 3.03900000 5.85900000 5.85900000 4.00000000 0.98470341
S 8.67900000 5.85900000 5.85900000 -4.00000000 -0.98470341
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0873039128830264 free_energy=-2.0873039128830264 dipole="-2.3262370036361107e-14 -1.695331198687633e-09 -1.5473426685476878e-09" magmom=2.7755400141399548e-15 pbc="T T T"
S 3.14850000 5.85900000 5.85900000 4.00000000 0.98466501
S 8.56950000 5.85900000 5.85900000 -4.00000000 -0.98466501
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0872079511392103 free_energy=-2.0872079511392103 dipole="-1.1660718732856985e-14 -1.4246496797557063e-09 -9.064531573878399e-09" magmom=-2.2736418441422606e-15 pbc="T T T"
S 3.25800000 5.85900000 5.85900000 4.00000000 0.98461223
S 8.46000000 5.85900000 5.85900000 -4.00000000 -0.98461223
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0868174528185217 free_energy=-2.0868174528185217 dipole="3.601590511779067e-15 3.24948123524082e-11 -4.295245498365348e-09" magmom=-7.030891416643195e-15 pbc="T T T"
S 3.36750000 5.85900000 5.85900000 4.00000000 0.98452267
S 8.35050000 5.85900000 5.85900000 -4.00000000 -0.98452267
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0857660318344036 free_energy=-2.0857660318344036 dipole="8.779223918210726e-16 -6.706757854227777e-10 -1.692595096834995e-09" magmom=7.872026899209547e-15 pbc="T T T"
S 3.47700000 5.85900000 5.85900000 4.00000000 0.98437680
S 8.24100000 5.85900000 5.85900000 -4.00000000 -0.98437680
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0833808819930013 free_energy=-2.0833808819930013 dipole="-6.939326998027162e-15 -4.145936816421801e-09 -9.75569971447397e-09" magmom=8.055589712461752e-15 pbc="T T T"
S 3.58650000 5.85900000 5.85900000 4.00000000 0.98413771
S 8.13150000 5.85900000 5.85900000 -4.00000000 -0.98413771
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0784259230376696 free_energy=-2.0784259230376696 dipole="-1.0879174333784644e-14 -1.7765076754393127e-09 -2.8513608903078406e-09" magmom=4.634767189043014e-15 pbc="T T T"
S 3.69600000 5.85900000 5.85900000 4.00000000 0.98373981
S 8.02200000 5.85900000 5.85900000 -4.00000000 -0.98373981
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.068648285657227 free_energy=-2.068648285657227 dipole="-1.7705273000473717e-14 1.3790128778378218e-09 4.389762515614497e-11" magmom=-1.96340865252513e-15 pbc="T T T"
S 3.80550000 5.85900000 5.85900000 4.00000000 0.98306372
S 7.91250000 5.85900000 5.85900000 -4.00000000 -0.98306372
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.050014708756652 free_energy=-2.050014708756652 dipole="9.012541181152722e-15 2.434820670633553e-09 7.070805079279856e-09" magmom=-4.080589440198277e-15 pbc="T T T"
S 3.91500000 5.85900000 5.85900000 4.00000000 0.98188789
S 7.80300000 5.85900000 5.85900000 -4.00000000 -0.98188789
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0153841956318495 free_energy=-2.0153841956318495 dipole="6.787064109410409e-14 2.032182841447089e-08 6.562833022559638e-08" magmom=-8.16976224765123e-15 pbc="T T T"
S 4.02450000 5.85900000 5.85900000 4.00000000 0.97979385
S 7.69350000 5.85900000 5.85900000 -4.00000000 -0.97979385
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9524021673265366 free_energy=-1.9524021673265366 dipole="8.648728149746012e-08 3.7151671782460395e-06 1.1011625089236083e-05" magmom=-8.507052887892137e-15 pbc="T T T"
S 4.13400000 5.85900000 5.85900000 4.00000000 0.97588439
S 7.58400000 5.85900000 5.85900000 -4.00000000 -0.97588437
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.4754979021056105 free_energy=-2.4754979021056105 dipole="-9.068529462346077e-11 -4.404073258102355e-09 -8.663119545562142e-09" magmom=2.7463903207804998e-15 pbc="T T T"
S 4.24350000 5.85900000 5.85900000 4.00000000 0.86739354 1.03324085 0.00000004 -0.00000002
S 7.47450000 5.85900000 5.85900000 -4.00000000 -0.86739354 -1.03324086 0.00000004 -0.00000002
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.7767417251109054 free_energy=-2.7767417251109054 dipole="-5.867801409732914e-10 -1.3130890982217635e-09 6.827248541061529e-10" magmom=4.7371232682523474e-15 pbc="T T T"
S 4.35300000 5.85900000 5.85900000 4.00000000 0.76304927 1.75834541 -0.00000005 -0.00000004
S 7.36500000 5.85900000 5.85900000 -4.00000000 -0.76304927 -1.75834481 -0.00000005 -0.00000004
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.258351890958282 free_energy=-3.258351890958282 dipole="-8.25529736066669e-07 2.9594622483356695e-09 2.178906719515088e-09" magmom=2.203723015310609e-12 pbc="T T T"
S 4.46250000 5.85900000 5.85900000 4.00000000 0.62060871 2.59017909 0.00000001 0.00000002
S 7.25550000 5.85900000 5.85900000 -4.00000000 -0.62060892 -2.59020032 0.00000001 0.00000002
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.3988946520648735 free_energy=-4.3988946520648735 dipole="-0.001622641443223675 7.840535958111968e-11 3.171243313295675e-09" magmom=3.040904184817457e-14 pbc="T T T"
S 4.57200000 5.85900000 5.85900000 4.00000000 0.00615030 4.43907180 -0.00000008 -0.00000004
S 7.14600000 5.85900000 5.85900000 -4.00000000 -0.00622389 -4.41929551 -0.00000004 -0.00000003
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.3996322156935985 free_energy=-5.3996322156935985 dipole="-0.0004705846630342035 2.6428249065571766e-09 2.0131954590530433e-09" magmom=-5.852425428574635e-09 pbc="T T T"
S 4.68150000 5.85900000 5.85900000 4.00000000 0.00028130 4.62371800 0.00000001 -0.00000001
S 7.03650000 5.85900000 5.85900000 -4.00000000 -0.00028276 -4.62707329 0.00000001 -0.00000001
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.355011487963147 free_energy=-6.355011487963147 dipole="-0.0002565400339933681 1.701061399478038e-09 3.756612054832852e-09" magmom=5.5137122623194315e-12 pbc="T T T"
S 4.79100000 5.85900000 5.85900000 4.00000000 0.00000530 3.80003676 -0.00000000 0.00000003
S 6.92700000 5.85900000 5.85900000 -4.00000000 -0.00000525 -3.79437305 -0.00000000 0.00000003
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.864989485271182 free_energy=-6.864989485271182 dipole="-2.4295054339974333e-07 4.829326582293934e-09 3.512739215409518e-09" magmom=1.396992497174256e-13 pbc="T T T"
S 4.90050000 5.85900000 5.85900000 4.00000000 0.00000001 0.14266223 -0.00000002 0.00000003
S 6.81750000 5.85900000 5.85900000 -4.00000000 -0.00000002 -0.14244610 -0.00000002 0.00000003
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.910986335781827 free_energy=-5.910986335781827 dipole="-5.050899102418916e-08 1.3059356960041258e-09 1.0905790050203337e-09" magmom=-1.1747464789937136e-13 pbc="T T T"
S 5.01000000 5.85900000 5.85900000 4.00000000 -0.00000000 -10.63466386 0.00000001 0.00000002
S 6.70800000 5.85900000 5.85900000 -4.00000000 -0.00000000 10.63466681 0.00000001 0.00000002
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.9079304777624212 free_energy=-0.9079304777624212 dipole="-5.034922852075231e-09 -8.112889099915873e-11 9.953151544433073e-10" magmom=-7.532204103831928e-14 pbc="T T T"
S 5.11950000 5.85900000 5.85900000 4.00000000 0.00000000 -39.61907637 -0.00000002 0.00000010
S 6.59850000 5.85900000 5.85900000 -4.00000000 0.00000000 39.61907637 -0.00000002 0.00000010
2
Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=14.648212060240844 free_energy=14.648212060240844 dipole="8.991280081992044e-08 -3.1987904484984434e-09 -1.7801637360774048e-09" magmom=1.0225729821146675e-14 pbc="T T T"
S 5.22900000 5.85900000 5.85900000 4.00000000 0.00000000 -113.59576350 -0.00000000 0.00000001
S 6.48900000 5.85900000 5.85900000 -4.00000000 0.00000001 113.59575924 -0.00000000 0.00000001
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