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

2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9215844152684998 free_energy=-0.9215844152684998 dipole="-2.617343361063797e-14 5.675260993640866e-09 -1.5521823779572376e-07" magmom=-4.256877333300544e-15 pbc="T T T"
B        2.96050000       5.92100000       5.92100000       1.00000000       0.18611227
B        8.88150000       5.92100000       5.92100000      -1.00000000      -0.18611227
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9219073781153212 free_energy=-0.9219073781153212 dipole="1.8944504479805428e-14 -9.259066115562577e-08 -1.8695189588761722e-07" magmom=1.2823197514325013e-14 pbc="T T T"
B        3.06722917       5.92100000       5.92100000       1.00000000       0.18606526
B        8.77477083       5.92100000       5.92100000      -1.00000000      -0.18606526
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.922972885740799 free_energy=-0.922972885740799 dipole="-1.7729770372487238e-16 -6.518372047423413e-08 -1.6754592276882123e-07" magmom=-9.237941190862134e-15 pbc="T T T"
B        3.17395833       5.92100000       5.92100000       1.00000000       0.18590602
B        8.66804167       5.92100000       5.92100000      -1.00000000      -0.18590602
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9249350080571797 free_energy=-0.9249350080571797 dipole="1.1417012893942337e-14 -4.2465322954690405e-08 -1.508375605540916e-07" magmom=-1.0126460273080194e-15 pbc="T T T"
B        3.28068750       5.92100000       5.92100000       1.00000000       0.18560932
B        8.56131250       5.92100000       5.92100000      -1.00000000      -0.18560932
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9281082725069247 free_energy=-0.9281082725069247 dipole="3.167010859559062e-14 -4.712582749627457e-08 -4.289802510894822e-08" magmom=-6.050174136967843e-16 pbc="T T T"
B        3.38741667       5.92100000       5.92100000       1.00000000       0.18512074
B        8.45458333       5.92100000       5.92100000      -1.00000000      -0.18512074
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9330559128849161 free_energy=-0.9330559128849161 dipole="1.346064810803008e-15 -7.870541750556359e-08 -2.5457536458516965e-07" magmom=-2.1463738676790863e-15 pbc="T T T"
B        3.49414583       5.92100000       5.92100000       1.00000000       0.18434533
B        8.34785417       5.92100000       5.92100000      -1.00000000      -0.18434533
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9406195075885605 free_energy=-0.9406195075885605 dipole="1.995648943872188e-14 -7.67828747900017e-08 -1.1952928210160324e-07" magmom=-2.671540523933774e-15 pbc="T T T"
B        3.60087500       5.92100000       5.92100000       1.00000000       0.18313007
B        8.24112500       5.92100000       5.92100000      -1.00000000      -0.18313007
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9521186933648228 free_energy=-0.9521186933648228 dipole="7.125859528066735e-15 -8.503630403460872e-08 -1.4670249052997008e-07" magmom=6.070177950131331e-15 pbc="T T T"
B        3.70760417       5.92100000       5.92100000       1.00000000       0.18123206
B        8.13439583       5.92100000       5.92100000      -1.00000000      -0.18123206
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9696425218259862 free_energy=-0.9696425218259862 dipole="-2.073858203882319e-14 1.956793467375013e-08 -2.3919116764178205e-07" magmom=-5.4317652277578455e-15 pbc="T T T"
B        3.81433333       5.92100000       5.92100000       1.00000000       0.17824367
B        8.02766667       5.92100000       5.92100000      -1.00000000      -0.17824367
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9964630509771755 free_energy=-0.9964630509771755 dipole="-1.1621983129909028e-14 -2.6789648312664988e-08 -6.799517110152872e-08" magmom=1.4738938856499102e-14 pbc="T T T"
B        3.92106250       5.92100000       5.92100000       1.00000000       0.17347399
B        7.92093750       5.92100000       5.92100000      -1.00000000      -0.17347399
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.037807182380217 free_energy=-1.037807182380217 dipole="-2.862614310719063e-14 -8.916138562871995e-08 -5.234995074979176e-08" magmom=2.2960167125505597e-15 pbc="T T T"
B        4.02779167       5.92100000       5.92100000       1.00000000       0.16567873
B        7.81420833       5.92100000       5.92100000      -1.00000000      -0.16567873
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1022309750949495 free_energy=-1.1022309750949495 dipole="1.9723642936785392e-13 -1.0033471024128738e-07 -2.2352491909056252e-07" magmom=9.864935425153546e-15 pbc="T T T"
B        4.13452083       5.92100000       5.92100000       1.00000000       0.15214823
B        7.70747917       5.92100000       5.92100000      -1.00000000      -0.15214823
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2041045849208465 free_energy=-1.2041045849208465 dipole="-6.1229157070519e-10 -3.069756377676726e-07 -3.0443767263489965e-07" magmom=-6.2031766966297596e-15 pbc="T T T"
B        4.24125000       5.92100000       5.92100000       1.00000000       0.12492189
B        7.60075000       5.92100000       5.92100000      -1.00000000      -0.12492189
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.369031115277347 free_energy=-1.369031115277347 dipole="-8.438413032489386e-05 -9.750046894136418e-06 -5.988008875331469e-06" magmom=-7.724566826256406e-14 pbc="T T T"
B        4.34797917       5.92100000       5.92100000       1.00000000       0.06358426
B        7.49402083       5.92100000       5.92100000      -1.00000000      -0.06358480
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.6092772045637482 free_energy=-1.6092772045637482 dipole="0.0008997098194906575 -7.953357416471472e-06 -5.314203396821852e-06" magmom=3.3069686773886666e-11 pbc="T T T"
B        4.45470833       5.92100000       5.92100000       1.00000000       0.02265797
B        7.38729167       5.92100000       5.92100000      -1.00000000      -0.02259119
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.230106529787925 free_energy=-2.230106529787925 dipole="0.0011779936165234495 -2.7219787440012885e-05 4.725981937231195e-05" magmom=1.6516613075866823e-15 pbc="T T T"
B        4.56143750       5.92100000       5.92100000       1.00000000       0.00004972
B        7.28056250       5.92100000       5.92100000      -1.00000000      -0.00003095
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.5646869812752464 free_energy=-2.5646869812752464 dipole="3.15365537590797e-05 -2.6619575127579584e-05 3.477818162936424e-05" magmom=4.765924377229992e-08 pbc="T T T"
B        4.66816667       5.92100000       5.92100000       1.00000000       0.00000772
B        7.17383333       5.92100000       5.92100000      -1.00000000       0.00000793
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.936680277953106 free_energy=-2.936680277953106 dipole="0.00014721396998316526 -1.5151959969413204e-05 2.04867116870141e-05" magmom=-5.400497087114147e-09 pbc="T T T"
B        4.77489583       5.92100000       5.92100000       1.00000000       0.00000688
B        7.06710417       5.92100000       5.92100000      -1.00000000       0.00000690
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.3260331868907866 free_energy=-3.3260331868907866 dipole="0.0004354190068709325 -8.4005076218585e-06 1.093971302014107e-05" magmom=2.2804204124053927e-08 pbc="T T T"
B        4.88162500       5.92100000       5.92100000       1.00000000       0.00000758
B        6.96037500       5.92100000       5.92100000      -1.00000000       0.00000731
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6566348330155733 free_energy=-3.6566348330155733 dipole="0.0005321488054168271 2.3220738013525308e-06 -5.136825769272435e-06" magmom=-5.906763708139755e-09 pbc="T T T"
B        4.98835417       5.92100000       5.92100000       1.00000000       0.00000883
B        6.85364583       5.92100000       5.92100000      -1.00000000       0.00000858
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6992761376958145 free_energy=-3.6992761376958145 dipole="-0.0001686636974461424 -8.992662673754072e-05 -9.604225457360593e-05" magmom=7.13459266255961e-08 pbc="T T T"
B        5.09508333       5.92100000       5.92100000       1.00000000       0.00000648
B        6.74691667       5.92100000       5.92100000      -1.00000000       0.00000648
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.583041052056188 free_energy=-3.583041052056188 dipole="0.0004312394435484311 0.0011323982986210963 0.0008415491291201523" magmom=2.974023858397285e-11 pbc="T T T"
B        5.20181250       5.92100000       5.92100000       1.00000000       0.00050829
B        6.64018750       5.92100000       5.92100000      -1.00000000      -0.00050764
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7921601705883154 free_energy=-0.7921601705883154 dipole="9.044796115793382e-05 -3.814278649062206e-05 -3.2906050012841524e-05" magmom=1.7246673745870665e-10 pbc="T T T"
B        5.30854167       5.92100000       5.92100000       1.00000000      -0.00009866
B        6.53345833       5.92100000       5.92100000      -1.00000000       0.00009771
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=6.221055543758136 free_energy=6.221055543758136 dipole="-0.00011393642620825021 -5.275368461011751e-06 -1.4356071926194751e-06" magmom=6.858297612306922e-11 pbc="T T T"
B        5.41527083       5.92100000       5.92100000       1.00000000      -0.00001324
B        6.42672917       5.92100000       5.92100000      -1.00000000       0.00001258
2
Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=21.466636462265967 free_energy=21.466636462265967 dipole="0.0004634819449424224 -8.5839573590595e-08 -5.456465594060162e-06" magmom=2.0313302581113533e-09 pbc="T T T"
B        5.52200000       5.92100000       5.92100000       1.00000000       0.00006528
B        6.32000000       5.92100000       5.92100000      -1.00000000      -0.00001641