mlip_arena/tasks/diatomics/gpaw/SS_AFM/traj.extxyz

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