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

2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.32367240320570306 free_energy=-0.32367240320570306 dipole="-1.7464552343621648e-15 -2.2894646283256654e-06 -4.5749178514600326e-06" magmom=2.0534977727649686e-16 pbc="T T T"
Li       3.28600000       6.57200000       6.57200000       0.00000000       0.00000000      -0.00000000      -0.00000001      -0.00000004
Li       9.85800000       6.57200000       6.57200000       0.00000000       0.00000000       0.00000000      -0.00000001      -0.00000004
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.32781048269398894 free_energy=-0.32781048269398894 dipole="1.6565495314566677e-15 -2.31961387411356e-06 -4.634907615878336e-06" magmom=1.2636314995957428e-16 pbc="T T T"
Li       3.39091667       6.57200000       6.57200000       0.00000000       0.00000000       0.03954043       0.00000000       0.00000002
Li       9.75308333       6.57200000       6.57200000       0.00000000       0.00000000      -0.03954043       0.00000000       0.00000002
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.3402418031944459 free_energy=-0.3402418031944459 dipole="1.719465713603353e-16 -2.2808192156728963e-06 -4.556996891472164e-06" magmom=-3.17883433137975e-16 pbc="T T T"
Li       3.49583333       6.57200000       6.57200000       0.00000000       0.00000000       0.07887298       0.00000002       0.00000004
Li       9.64816667       6.57200000       6.57200000       0.00000000       0.00000000      -0.07887298       0.00000002       0.00000004
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.36102301994889646 free_energy=-0.36102301994889646 dipole="8.865783809865694e-16 -2.293899233921584e-06 -4.583784325971606e-06" magmom=-3.6661809135692465e-16 pbc="T T T"
Li       3.60075000       6.57200000       6.57200000       0.00000000      -0.00000000       0.11924429      -0.00000002      -0.00000002
Li       9.54325000       6.57200000       6.57200000       0.00000000      -0.00000000      -0.11924429      -0.00000002      -0.00000002
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.3902400141145633 free_energy=-0.3902400141145633 dipole="3.226072373915796e-15 -2.2696505427962665e-06 -4.536905240538335e-06" magmom=4.0521882677983953e-16 pbc="T T T"
Li       3.70566667       6.57200000       6.57200000       0.00000000       0.00000000       0.15954770      -0.00000002      -0.00000003
Li       9.43833333       6.57200000       6.57200000       0.00000000       0.00000000      -0.15954770      -0.00000002      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.4280032588450426 free_energy=-0.4280032588450426 dipole="2.451207917476477e-15 -2.2418616870067023e-06 -4.480635855232374e-06" magmom=1.5181840367037944e-16 pbc="T T T"
Li       3.81058333       6.57200000       6.57200000       0.00000000      -0.00000000       0.20039236       0.00000001       0.00000002
Li       9.33341667       6.57200000       6.57200000       0.00000000      -0.00000000      -0.20039236       0.00000001       0.00000002
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.4744279380504106 free_energy=-0.4744279380504106 dipole="2.8616193342784067e-15 -2.238897036827717e-06 -4.473590315408156e-06" magmom=2.5689948233532853e-16 pbc="T T T"
Li       3.91550000       6.57200000       6.57200000       0.00000000       0.00000000       0.24142547       0.00000000      -0.00000000
Li       9.22850000       6.57200000       6.57200000       0.00000000       0.00000000      -0.24142547       0.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5296083498948483 free_energy=-0.5296083498948483 dipole="5.865809511191729e-15 -2.16172418322767e-06 -4.320045595934671e-06" magmom=3.940279590992743e-16 pbc="T T T"
Li       4.02041667       6.57200000       6.57200000       0.00000000       0.00000000       0.28054713      -0.00000001      -0.00000001
Li       9.12358333       6.57200000       6.57200000       0.00000000       0.00000000      -0.28054713      -0.00000001      -0.00000001
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5936058235470442 free_energy=-0.5936058235470442 dipole="8.381633948220826e-15 -2.137125808901458e-06 -4.2699622481065e-06" magmom=2.7327958313944276e-16 pbc="T T T"
Li       4.12533333       6.57200000       6.57200000       0.00000000       0.00000000       0.32159282      -0.00000002      -0.00000002
Li       9.01866667       6.57200000       6.57200000       0.00000000       0.00000000      -0.32159282      -0.00000002      -0.00000002
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6663521101287647 free_energy=-0.6663521101287647 dipole="7.837414230467103e-15 -2.0561361181858103e-06 -4.107473000169909e-06" magmom=4.960511859017244e-17 pbc="T T T"
Li       4.23025000       6.57200000       6.57200000       0.00000000       0.00000000       0.36458230      -0.00000003      -0.00000006
Li       8.91375000       6.57200000       6.57200000       0.00000000       0.00000000      -0.36458230      -0.00000003      -0.00000006
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.7475862825748789 free_energy=-0.7475862825748789 dipole="1.2619140306455835e-14 -2.0145559835864838e-06 -4.025609551224419e-06" magmom=-2.3033632480801495e-16 pbc="T T T"
Li       4.33516667       6.57200000       6.57200000       0.00000000      -0.00000000       0.40380287      -0.00000000       0.00000001
Li       8.80883333       6.57200000       6.57200000       0.00000000      -0.00000000      -0.40380287      -0.00000000       0.00000001
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.8367602413713815 free_energy=-0.8367602413713815 dipole="5.12762803410696e-15 -1.953016580167462e-06 -3.903975273267099e-06" magmom=-8.892670638600509e-17 pbc="T T T"
Li       4.44008333       6.57200000       6.57200000       0.00000000       0.00000000       0.44241849      -0.00000002      -0.00000004
Li       8.70391667       6.57200000       6.57200000       0.00000000       0.00000000      -0.44241849      -0.00000002      -0.00000004
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.9328220289966356 free_energy=-0.9328220289966356 dipole="7.087591615026137e-15 -1.8437705963693956e-06 -3.684321396438568e-06" magmom=-9.351709529769093e-17 pbc="T T T"
Li       4.54500000       6.57200000       6.57200000       0.00000000      -0.00000000       0.47190235      -0.00000001      -0.00000003
Li       8.59900000       6.57200000       6.57200000       0.00000000      -0.00000000      -0.47190235      -0.00000001      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.0340302475610486 free_energy=-1.0340302475610486 dipole="5.757041527805177e-15 -1.7607164952575005e-06 -3.5176838166804224e-06" magmom=-3.2491759453668022e-18 pbc="T T T"
Li       4.64991667       6.57200000       6.57200000       0.00000000       0.00000000       0.49033672      -0.00000002      -0.00000005
Li       8.49408333       6.57200000       6.57200000       0.00000000       0.00000000      -0.49033672      -0.00000002      -0.00000005
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.1375599216503347 free_energy=-1.1375599216503347 dipole="8.35306390436821e-16 -1.6647019454679788e-06 -3.3278838395678474e-06" magmom=-6.159356187873316e-16 pbc="T T T"
Li       4.75483333       6.57200000       6.57200000       0.00000000      -0.00000000       0.49126023      -0.00000003      -0.00000007
Li       8.38916667       6.57200000       6.57200000       0.00000000      -0.00000000      -0.49126023      -0.00000003      -0.00000007
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.239039312537771 free_energy=-1.239039312537771 dipole="1.4183657031848297e-15 -1.5835538901785626e-06 -3.1657900274711076e-06" magmom=2.3093947131636895e-16 pbc="T T T"
Li       4.85975000       6.57200000       6.57200000       0.00000000       0.00000000       0.46697961      -0.00000001      -0.00000003
Li       8.28425000       6.57200000       6.57200000       0.00000000       0.00000000      -0.46697961      -0.00000001      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.3318253037563534 free_energy=-1.3318253037563534 dipole="-1.6887525197647548e-15 -1.5091630881348786e-06 -3.016638222271172e-06" magmom=-7.535270943164158e-17 pbc="T T T"
Li       4.96466667       6.57200000       6.57200000       0.00000000      -0.00000000       0.40690033      -0.00000001      -0.00000003
Li       8.17933333       6.57200000       6.57200000       0.00000000      -0.00000000      -0.40690033      -0.00000001      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4059752891203132 free_energy=-1.4059752891203132 dipole="-2.154344051829748e-15 -1.4030820686348543e-06 -2.8050564067321788e-06" magmom=2.497425581825816e-16 pbc="T T T"
Li       5.06958333       6.57200000       6.57200000       0.00000000       0.00000000       0.28692814      -0.00000002      -0.00000004
Li       8.07441667       6.57200000       6.57200000       0.00000000       0.00000000      -0.28692814      -0.00000002      -0.00000004
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4467961224712185 free_energy=-1.4467961224712185 dipole="-1.4940770710092692e-15 -1.3055894817532451e-06 -2.6088779929761126e-06" magmom=2.4314675224677206e-16 pbc="T T T"
Li       5.17450000       6.57200000       6.57200000       0.00000000       0.00000000       0.08326671      -0.00000001      -0.00000001
Li       7.96950000       6.57200000       6.57200000       0.00000000       0.00000000      -0.08326671      -0.00000001      -0.00000001
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4327987213394833 free_energy=-1.4327987213394833 dipole="-2.72813294761857e-15 -1.1912329875285533e-06 -2.3807521466611765e-06" magmom=1.9358760185437113e-16 pbc="T T T"
Li       5.27941667       6.57200000       6.57200000       0.00000000       0.00000000      -0.24299757      -0.00000001      -0.00000001
Li       7.86458333       6.57200000       6.57200000       0.00000000       0.00000000       0.24299757      -0.00000001      -0.00000001
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.3330259651506418 free_energy=-1.3330259651506418 dipole="-3.0411569065299264e-15 -1.0798124723991367e-06 -2.158925459498135e-06" magmom=2.3969778879924684e-16 pbc="T T T"
Li       5.38433333       6.57200000       6.57200000       0.00000000       0.00000000      -0.74413473       0.00000002       0.00000003
Li       7.75966667       6.57200000       6.57200000       0.00000000       0.00000000       0.74413473       0.00000002       0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.1040845169291766 free_energy=-1.1040845169291766 dipole="-4.725316731953698e-16 -9.268294660927581e-07 -1.8531628274900135e-06" magmom=-7.005936963114594e-17 pbc="T T T"
Li       5.48925000       6.57200000       6.57200000       0.00000000       0.00000000      -1.48396845      -0.00000002      -0.00000005
Li       7.65475000       6.57200000       6.57200000       0.00000000       0.00000000       1.48396845      -0.00000002      -0.00000005
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6887430177179096 free_energy=-0.6887430177179096 dipole="2.412207816789624e-15 -8.501419268446813e-07 -1.6976626882578491e-06" magmom=-1.5584982303438093e-16 pbc="T T T"
Li       5.59416667       6.57200000       6.57200000       0.00000000       0.00000000      -2.52818805      -0.00000001      -0.00000003
Li       7.54983333       6.57200000       6.57200000       0.00000000       0.00000000       2.52818805      -0.00000001      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.020429802869862998 free_energy=-0.020429802869862998 dipole="3.8770939471883555e-15 -7.388195234496302e-07 -1.478751574069518e-06" magmom=-3.2497742075242365e-16 pbc="T T T"
Li       5.69908333       6.57200000       6.57200000       0.00000000      -0.00000000      -3.89072207       0.00000000       0.00000001
Li       7.44491667       6.57200000       6.57200000       0.00000000      -0.00000000       3.89072207       0.00000000       0.00000001
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.9613541211295941 free_energy=0.9613541211295941 dipole="3.0339890805629027e-16 -6.250967499572623e-07 -1.248555117224722e-06" magmom=1.1585292656071374e-16 pbc="T T T"
Li       5.80400000       6.57200000       6.57200000       0.00000000       0.00000000      -5.50365725      -0.00000000      -0.00000001
Li       7.34000000       6.57200000       6.57200000       0.00000000       0.00000000       5.50365725      -0.00000000      -0.00000001