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

2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316284408244081 free_energy=-6.316284408244081 dipole="-2.1037015289938734e-14 -1.6500916286697192e-07 -3.252015564498e-07" magmom=-5.736729978272379e-15 pbc="T T T"
N        2.57300000       5.14600000       5.14600000       3.00000000       1.05015153
N        7.71900000       5.14600000       5.14600000      -3.00000000      -1.05015153
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316435380677235 free_energy=-6.316435380677235 dipole="1.7006227897830688e-14 -9.096848639713586e-08 -1.916886208607105e-07" magmom=1.2936779857081957e-15 pbc="T T T"
N        2.68035000       5.14600000       5.14600000       3.00000000       1.04756181
N        7.61165000       5.14600000       5.14600000      -3.00000000      -1.04756181
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316852809699521 free_energy=-6.316852809699521 dipole="1.7616586447605352e-14 -8.388132681587099e-08 -1.7919786519109434e-07" magmom=3.2881172752552115e-15 pbc="T T T"
N        2.78770000       5.14600000       5.14600000       3.00000000       1.04753988
N        7.50430000       5.14600000       5.14600000      -3.00000000      -1.04753988
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.317654376123368 free_energy=-6.317654376123368 dipole="1.7702332971569298e-14 -8.57828943671293e-08 -1.8521618929197232e-07" magmom=-4.007559968766872e-15 pbc="T T T"
N        2.89505000       5.14600000       5.14600000       3.00000000       1.04749992
N        7.39695000       5.14600000       5.14600000      -3.00000000      -1.04749992
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.319040353618929 free_energy=-6.319040353618929 dipole="1.976619964662983e-14 -8.548431104798453e-08 -1.8388743211218715e-07" magmom=6.316359140799097e-15 pbc="T T T"
N        3.00240000       5.14600000       5.14600000       3.00000000       1.04741380
N        7.28960000       5.14600000       5.14600000      -3.00000000      -1.04741380
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.321321097511821 free_energy=-6.321321097511821 dipole="1.0297515029322493e-14 -8.188836681004186e-08 -1.7794579308364592e-07" magmom=5.5014194753405665e-15 pbc="T T T"
N        3.10975000       5.14600000       5.14600000       3.00000000       1.04724671
N        7.18225000       5.14600000       5.14600000      -3.00000000      -1.04724671
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.325071725689788 free_energy=-6.325071725689788 dipole="-9.976100021207126e-16 -8.375701211817038e-08 -1.853228211625722e-07" magmom=2.799198003473756e-15 pbc="T T T"
N        3.21710000       5.14600000       5.14600000       3.00000000       1.04691903
N        7.07490000       5.14600000       5.14600000      -3.00000000      -1.04691903
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.3312242113403165 free_energy=-6.3312242113403165 dipole="-2.6429620006877557e-14 -9.421486655639636e-08 -1.9765028077920663e-07" magmom=1.1632716195946895e-15 pbc="T T T"
N        3.32445000       5.14600000       5.14600000       3.00000000       1.04628077
N        6.96755000       5.14600000       5.14600000      -3.00000000      -1.04628077
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.34160999898131 free_energy=-6.34160999898131 dipole="-1.8281398027772444e-14 -7.531914935003159e-08 -1.660018275456992e-07" magmom=-1.2422725357070086e-15 pbc="T T T"
N        3.43180000       5.14600000       5.14600000       3.00000000       1.04506345
N        6.86020000       5.14600000       5.14600000      -3.00000000      -1.04506345
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.35935621527896 free_energy=-6.35935621527896 dipole="-2.839485268732873e-14 -9.439182372466933e-08 -2.0548061615109611e-07" magmom=8.236727692693339e-15 pbc="T T T"
N        3.53915000       5.14600000       5.14600000       3.00000000       1.04269942
N        6.75285000       5.14600000       5.14600000      -3.00000000      -1.04269942
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.390827299378625 free_energy=-6.390827299378625 dipole="1.0685500938542798e-14 -9.135168853065499e-08 -1.9158648985415293e-07" magmom=2.162305317440367e-15 pbc="T T T"
N        3.64650000       5.14600000       5.14600000       3.00000000       1.03809832
N        6.64550000       5.14600000       5.14600000      -3.00000000      -1.03809832
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.4485900105118334 free_energy=-6.4485900105118334 dipole="3.7739724853683125e-15 -8.757190058131377e-08 -1.826920394408865e-07" magmom=-9.900535327157607e-16 pbc="T T T"
N        3.75385000       5.14600000       5.14600000       3.00000000       1.02897722
N        6.53815000       5.14600000       5.14600000      -3.00000000      -1.02897722
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.558306889523736 free_energy=-6.558306889523736 dipole="4.19086020779408e-15 -4.914109608398065e-08 -1.1202194841105898e-07" magmom=-3.1039849429438205e-15 pbc="T T T"
N        3.86120000       5.14600000       5.14600000       3.00000000       1.01019110
N        6.43080000       5.14600000       5.14600000      -3.00000000      -1.01019110
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.773917838670094 free_energy=-6.773917838670094 dipole="-5.25317254694398e-15 -6.20998396444308e-08 -1.3653124697934702e-07" magmom=-5.129993279554635e-15 pbc="T T T"
N        3.96855000       5.14600000       5.14600000       3.00000000       0.97199256
N        6.32345000       5.14600000       5.14600000      -3.00000000      -0.97199256
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.20734870274472 free_energy=-7.20734870274472 dipole="-1.1574203716186746e-14 -1.6631147366675142e-08 -4.334899472334734e-08" magmom=1.0703700335215939e-15 pbc="T T T"
N        4.07590000       5.14600000       5.14600000       3.00000000       0.89440001
N        6.21610000       5.14600000       5.14600000      -3.00000000      -0.89440001
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.049747512013619 free_energy=-8.049747512013619 dipole="4.901713574537412e-15 3.7302090543454533e-08 5.927329771226087e-08" magmom=1.6196306780327017e-15 pbc="T T T"
N        4.18325000       5.14600000       5.14600000       3.00000000       0.76143360
N        6.10875000       5.14600000       5.14600000      -3.00000000      -0.76143360
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.543902015656066 free_energy=-9.543902015656066 dipole="5.714646459884581e-13 -5.12198842827414e-08 -9.362123570702824e-08" magmom=-5.206971982430345e-16 pbc="T T T"
N        4.29060000       5.14600000       5.14600000       3.00000000       0.56878302
N        6.00140000       5.14600000       5.14600000      -3.00000000      -0.56878302
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-12.16162663097239 free_energy=-12.16162663097239 dipole="-1.8426908096974255e-07 -1.597269378450199e-07 -3.185416964139401e-07" magmom=2.7261947962877044e-15 pbc="T T T"
N        4.39795000       5.14600000       5.14600000       3.00000000       0.00139203
N        5.89405000       5.14600000       5.14600000      -3.00000000      -0.00139203
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-15.388008275053586 free_energy=-15.388008275053586 dipole="2.971644707656927e-06 -1.67781779929131e-07 -3.341140343125471e-07" magmom=-7.731227423680462e-14 pbc="T T T"
N        4.50530000       5.14600000       5.14600000       3.00000000       0.00007642
N        5.78670000       5.14600000       5.14600000      -3.00000000      -0.00007640
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-16.80979944627373 free_energy=-16.80979944627373 dipole="1.0608881280986787e-08 -1.4712103385470622e-07 -2.9273071106366447e-07" magmom=1.3648672784756207e-13 pbc="T T T"
N        4.61265000       5.14600000       5.14600000       3.00000000       0.00000073
N        5.67935000       5.14600000       5.14600000      -3.00000000      -0.00000073
2
Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.357894072338802 free_energy=-8.357894072338802 dipole="-1.0522762371153385e-10 -2.0934857781226127e-07 -4.190037522246207e-07" magmom=-8.779969024531038e-15 pbc="T T T"
N        4.72000000       5.14600000       5.14600000       3.00000000       0.00000057
N        5.57200000       5.14600000       5.14600000      -3.00000000      -0.00000057