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

2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7634799478553354 free_energy=-2.7634799478553354 dipole="1.9476357631997608e-14 3.43826159184125e-08 4.8961933366802635e-08" magmom=-6.1668105611751e-16 pbc="T T T"
C        2.74350000       5.48700000       5.48700000       2.00000000       0.65548091
C        8.23050000       5.48700000       5.48700000      -2.00000000      -0.65548091
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7636730306152004 free_energy=-2.7636730306152004 dipole="-5.217257807019346e-15 2.2113376178596627e-08 3.0970431101406217e-07" magmom=-2.8073331402193886e-15 pbc="T T T"
C        2.85179545       5.48700000       5.48700000       2.00000000       0.65518156
C        8.12220455       5.48700000       5.48700000      -2.00000000      -0.65518156
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.764322718520257 free_energy=-2.764322718520257 dipole="-1.187832940572629e-14 3.469301247983708e-08 6.343483040759386e-07" magmom=4.1478875300005253e-16 pbc="T T T"
C        2.96009091       5.48700000       5.48700000       2.00000000       0.65510592
C        8.01390909       5.48700000       5.48700000      -2.00000000      -0.65510592
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7655503846308838 free_energy=-2.7655503846308838 dipole="1.3694539143113647e-15 -7.1677906254642095e-09 9.920413999593477e-07" magmom=6.918103917843683e-16 pbc="T T T"
C        3.06838636       5.48700000       5.48700000       2.00000000       0.65496662
C        7.90561364       5.48700000       5.48700000      -2.00000000      -0.65496662
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7676090915646374 free_energy=-2.7676090915646374 dipole="-1.1621116011179927e-14 -1.2848677209952701e-08 1.391317760314319e-06" magmom=-8.309162539122442e-16 pbc="T T T"
C        3.17668182       5.48700000       5.48700000       2.00000000       0.65470569
C        7.79731818       5.48700000       5.48700000      -2.00000000      -0.65470569
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7709227317736786 free_energy=-2.7709227317736786 dipole="-2.5692946056087072e-14 2.1323450798192402e-08 1.8004556816913458e-06" magmom=-4.652384664062873e-16 pbc="T T T"
C        3.28497727       5.48700000       5.48700000       2.00000000       0.65424736
C        7.68902273       5.48700000       5.48700000      -2.00000000      -0.65424736
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7762520505976527 free_energy=-2.7762520505976527 dipole="4.446391485778691e-15 2.6149948193437346e-09 2.3073639341225343e-06" magmom=1.2922442573241364e-15 pbc="T T T"
C        3.39327273       5.48700000       5.48700000       2.00000000       0.65345015
C        7.58072727       5.48700000       5.48700000      -2.00000000      -0.65345015
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.784825138860354 free_energy=-2.784825138860354 dipole="2.5096888797688492e-14 1.1662528953765556e-08 2.858276224571381e-06" magmom=2.752066447005368e-16 pbc="T T T"
C        3.50156818       5.48700000       5.48700000       2.00000000       0.65206222
C        7.47243182       5.48700000       5.48700000      -2.00000000      -0.65206222
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.798696250211776 free_energy=-2.798696250211776 dipole="3.420852543192878e-14 8.717807620036191e-09 3.466597442784369e-06" magmom=-2.5708927647438545e-16 pbc="T T T"
C        3.60986364       5.48700000       5.48700000       2.00000000       0.64962461
C        7.36413636       5.48700000       5.48700000      -2.00000000      -0.64962461
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.8216079788433466 free_energy=-2.8216079788433466 dipole="3.573010300080699e-14 2.217726811066913e-08 3.974785553245727e-06" magmom=3.2194746973816687e-15 pbc="T T T"
C        3.71815909       5.48700000       5.48700000       2.00000000       0.64533920
C        7.25584091       5.48700000       5.48700000      -2.00000000      -0.64533920
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.860075396086992 free_energy=-2.860075396086992 dipole="2.7485136662944802e-14 -1.8679008108007395e-08 5.134245374953476e-06" magmom=9.412741632480127e-16 pbc="T T T"
C        3.82645455       5.48700000       5.48700000       2.00000000       0.63773437
C        7.14754545       5.48700000       5.48700000      -2.00000000      -0.63773437
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.9257835737097597 free_energy=-2.9257835737097597 dipole="8.10161562017415e-14 7.371255723926629e-09 6.0547550459196486e-06" magmom=3.6418862618800484e-15 pbc="T T T"
C        3.93475000       5.48700000       5.48700000       2.00000000       0.62379785
C        7.03925000       5.48700000       5.48700000      -2.00000000      -0.62379785
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.0403767462311064 free_energy=-3.0403767462311064 dipole="1.676652683831815e-12 -3.855026076916357e-09 6.80740165746692e-06" magmom=-2.825219982394012e-15 pbc="T T T"
C        4.04304545       5.48700000       5.48700000       2.00000000       0.59753705
C        6.93095455       5.48700000       5.48700000      -2.00000000      -0.59753705
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.244214373496661 free_energy=-3.244214373496661 dipole="1.5432858313415962e-08 1.0845919764878903e-08 6.655604331164829e-06" magmom=-9.828436309713025e-16 pbc="T T T"
C        4.15134091       5.48700000       5.48700000       2.00000000       0.54625279
C        6.82265909       5.48700000       5.48700000      -2.00000000      -0.54625278
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6036220871688323 free_energy=-3.6036220871688323 dipole="7.380298170972485e-05 7.824537683222508e-08 -3.49825216351001e-05" magmom=-4.0514995329997416e-14 pbc="T T T"
C        4.25963636       5.48700000       5.48700000       2.00000000       0.45112405
C        6.71436364       5.48700000       5.48700000      -2.00000000      -0.45071936
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.1689747758356415 free_energy=-4.1689747758356415 dipole="1.325521596986613e-06 -4.521720197225431e-08 3.375469807186556e-08" magmom=4.251168153260451e-15 pbc="T T T"
C        4.36793182       5.48700000       5.48700000       2.00000000       0.34570521
C        6.60606818       5.48700000       5.48700000      -2.00000000      -0.34570472
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.690276122017274 free_energy=-5.690276122017274 dipole="-0.0002160899003488755 -3.617935534093717e-08 5.408244963772115e-09" magmom=-9.90668643988243e-15 pbc="T T T"
C        4.47622727       5.48700000       5.48700000       2.00000000      -0.00524129
C        6.49777273       5.48700000       5.48700000      -2.00000000       0.00522093
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.8768177619563 free_energy=-6.8768177619563 dipole="-0.00017733706807175235 -1.180296926497403e-10 2.4142922046818775e-08" magmom=-1.3744198832924764e-12 pbc="T T T"
C        4.58452273       5.48700000       5.48700000       2.00000000       0.00010095
C        6.38947727       5.48700000       5.48700000      -2.00000000      -0.00009315
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.050243176813332 free_energy=-8.050243176813332 dipole="-9.029688351913088e-05 -1.8445956260112568e-07 -2.7094021780642974e-07" magmom=-1.117344359426814e-09 pbc="T T T"
C        4.69281818       5.48700000       5.48700000       2.00000000       0.00000255
C        6.28118182       5.48700000       5.48700000      -2.00000000      -0.00000213
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.401524142638912 free_energy=-9.401524142638912 dipole="-4.5324095730448635e-07 7.794509737658942e-05 -0.001100299468756467" magmom=-6.352069478049449e-14 pbc="T T T"
C        4.80111364       5.48700000       5.48700000       2.00000000      -0.00016351
C        6.17288636       5.48700000       5.48700000      -2.00000000      -0.00016353
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.804860734554325 free_energy=-8.804860734554325 dipole="2.925284405666808e-10 -1.0608773047719583e-05 -1.2819746503013897e-05" magmom=-6.91326705351527e-09 pbc="T T T"
C        4.90940909       5.48700000       5.48700000       2.00000000      -0.00000135
C        6.06459091       5.48700000       5.48700000      -2.00000000      -0.00000133
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4322960447935487 free_energy=-1.4322960447935487 dipole="3.935902993991415e-05 2.393099690930162e-08 -7.695749169599138e-08" magmom=2.6935298607006407e-12 pbc="T T T"
C        5.01770455       5.48700000       5.48700000       2.00000000      -0.00019389
C        5.95629545       5.48700000       5.48700000      -2.00000000       0.00019383
2
Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=27.001686974759714 free_energy=27.001686974759714 dipole="2.5428519383427252e-05 -4.58389429159665e-06 -3.633769859261708e-07" magmom=-3.1392277290794954e-11 pbc="T T T"
C        5.12600000       5.48700000       5.48700000       2.00000000      -0.00000085
C        5.84800000       5.48700000       5.48700000      -2.00000000       0.00000564