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

2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.01275035076856344 free_energy=0.01275035076856344 dipole="-1.0444183512975178e-15 1.926868361775674e-09 3.883441750744555e-09" magmom=5.750972162900593e-16 pbc="T T T"
He       2.21650000       4.43300000       4.43300000       0.00000000       0.00000000      -0.00000000      -0.00000000      -0.00000000
He       6.64950000       4.43300000       4.43300000       0.00000000       0.00000000       0.00000000      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012718055421097798 free_energy=0.012718055421097798 dipole="-4.2431571887140145e-16 1.9205809219390672e-09 3.884280614923885e-09" magmom=4.454017044249871e-16 pbc="T T T"
He       2.32431579       4.43300000       4.43300000       0.00000000       0.00000000       0.00011881       0.00000000       0.00000000
He       6.54168421       4.43300000       4.43300000       0.00000000       0.00000000      -0.00011881       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012611527974108068 free_energy=0.012611527974108068 dipole="-4.936248561959672e-15 1.9378646279379747e-09 3.839312690029595e-09" magmom=-2.376877500833978e-16 pbc="T T T"
He       2.43213158       4.43300000       4.43300000       0.00000000       0.00000000       0.00028012       0.00000000       0.00000000
He       6.43386842       4.43300000       4.43300000       0.00000000       0.00000000      -0.00028012       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012404289448344047 free_energy=0.012404289448344047 dipole="-5.151677147136742e-15 1.9474013264114287e-09 3.887034401776291e-09" magmom=-4.999282759715674e-16 pbc="T T T"
He       2.53994737       4.43300000       4.43300000       0.00000000      -0.00000000       0.00074106       0.00000000       0.00000000
He       6.32605263       4.43300000       4.43300000       0.00000000      -0.00000000      -0.00074106       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012057079339938086 free_energy=0.012057079339938086 dipole="-7.362102432525895e-15 1.934774812328078e-09 3.84379511042761e-09" magmom=5.144775024867253e-16 pbc="T T T"
He       2.64776316       4.43300000       4.43300000       0.00000000       0.00000000       0.00145071       0.00000000       0.00000000
He       6.21823684       4.43300000       4.43300000       0.00000000       0.00000000      -0.00145071       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.011524403470268093 free_energy=0.011524403470268093 dipole="-4.266820774676178e-15 1.9390771984599202e-09 3.838589829927127e-09" magmom=3.9971855716607333e-16 pbc="T T T"
He       2.75557895       4.43300000       4.43300000       0.00000000       0.00000000       0.00239101       0.00000000       0.00000000
He       6.11042105       4.43300000       4.43300000       0.00000000       0.00000000      -0.00239101       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.01079434358624859 free_energy=0.01079434358624859 dipole="-8.647551723820706e-15 1.926380809117668e-09 3.951194964124007e-09" magmom=-8.070639312205281e-17 pbc="T T T"
He       2.86339474       4.43300000       4.43300000       0.00000000      -0.00000000       0.00338994       0.00000000       0.00000000
He       6.00260526       4.43300000       4.43300000       0.00000000      -0.00000000      -0.00338994       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.010014641244766986 free_energy=0.010014641244766986 dipole="-6.838958448649273e-15 1.9401324663749637e-09 4.012849742554598e-09" magmom=-2.690648052723623e-16 pbc="T T T"
He       2.97121053       4.43300000       4.43300000       0.00000000       0.00000000       0.00290919       0.00000000      -0.00000000
He       5.89478947       4.43300000       4.43300000       0.00000000       0.00000000      -0.00290919       0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.009763105217686408 free_energy=0.009763105217686408 dipole="-8.54964484640633e-15 1.8976788668976696e-09 3.880582454644415e-09" magmom=1.682763693305925e-16 pbc="T T T"
He       3.07902632       4.43300000       4.43300000       0.00000000       0.00000000      -0.00209912       0.00000000       0.00000000
He       5.78697368       4.43300000       4.43300000       0.00000000       0.00000000       0.00209912       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.011701559048155464 free_energy=0.011701559048155464 dipole="-5.78198733167849e-15 1.9292112965062093e-09 3.991757863417919e-09" magmom=3.458414155505461e-16 pbc="T T T"
He       3.18684211       4.43300000       4.43300000       0.00000000       0.00000000      -0.01919230       0.00000000       0.00000000
He       5.67915789       4.43300000       4.43300000       0.00000000       0.00000000       0.01919230       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.020203918446261866 free_energy=0.020203918446261866 dipole="-1.8762608270789815e-15 2.07246775787692e-09 4.143077680770884e-09" magmom=-3.0627470667920683e-16 pbc="T T T"
He       3.29465789       4.43300000       4.43300000       0.00000000       0.00000000      -0.06757777       0.00000000       0.00000000
He       5.57134211       4.43300000       4.43300000       0.00000000       0.00000000       0.06757777       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.04618211140694918 free_energy=0.04618211140694918 dipole="5.913173304672314e-17 2.057118194316561e-09 4.08949756970945e-09" magmom=6.479871155328371e-17 pbc="T T T"
He       3.40247368       4.43300000       4.43300000       0.00000000       0.00000000      -0.19264339       0.00000000       0.00000000
He       5.46352632       4.43300000       4.43300000       0.00000000       0.00000000       0.19264339       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.11625750203817606 free_energy=0.11625750203817606 dipole="2.139709123544581e-15 2.287785810851681e-09 4.4919263382737895e-09" magmom=3.1295234859010476e-16 pbc="T T T"
He       3.51028947       4.43300000       4.43300000       0.00000000       0.00000000      -0.50389393      -0.00000000      -0.00000000
He       5.35571053       4.43300000       4.43300000       0.00000000       0.00000000       0.50389393      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.2945856777495216 free_energy=0.2945856777495216 dipole="3.761886196010571e-15 2.6358260674128347e-09 5.057610390526946e-09" magmom=-1.1399896907221006e-16 pbc="T T T"
He       3.61810526       4.43300000       4.43300000       0.00000000      -0.00000000      -1.26065531      -0.00000001      -0.00000001
He       5.24789474       4.43300000       4.43300000       0.00000000      -0.00000000       1.26065531      -0.00000001      -0.00000001
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.7334913941195212 free_energy=0.7334913941195212 dipole="3.517519374779795e-17 2.1750341571922467e-09 4.376953357419373e-09" magmom=3.6856745347157397e-16 pbc="T T T"
He       3.72592105       4.43300000       4.43300000       0.00000000      -0.00000000      -3.06956858       0.00000000       0.00000000
He       5.14007895       4.43300000       4.43300000       0.00000000      -0.00000000       3.06956858       0.00000000       0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=1.7914468163218624 free_energy=1.7914468163218624 dipole="-9.459272156043425e-16 2.0836908516153983e-09 4.177795527645181e-09" magmom=5.489982330447034e-17 pbc="T T T"
He       3.83373684       4.43300000       4.43300000       0.00000000      -0.00000000      -7.34142180      -0.00000000      -0.00000000
He       5.03226316       4.43300000       4.43300000       0.00000000      -0.00000000       7.34142180      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=4.285015640937309 free_energy=4.285015640937309 dipole="3.2126277480609727e-15 1.0844557197203356e-09 2.173415502790326e-09" magmom=-3.3304407482276597e-16 pbc="T T T"
He       3.94155263       4.43300000       4.43300000       0.00000000      -0.00000000     -17.07961989      -0.00000000      -0.00000000
He       4.92444737       4.43300000       4.43300000       0.00000000      -0.00000000      17.07961989      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=10.009884345959234 free_energy=10.009884345959234 dipole="-9.941003638940334e-16 -7.768801481168144e-09 -1.5510003047497788e-08" magmom=-1.0422620332547861e-16 pbc="T T T"
He       4.04936842       4.43300000       4.43300000       0.00000000      -0.00000000     -38.94664621      -0.00000000      -0.00000000
He       4.81663158       4.43300000       4.43300000       0.00000000      -0.00000000      38.94664621      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=22.70573494781913 free_energy=22.70573494781913 dipole="-9.137365400790861e-17 -1.1490812279415459e-07 -2.295202540251442e-07" magmom=1.0976982374311113e-16 pbc="T T T"
He       4.15718421       4.43300000       4.43300000       0.00000000      -0.00000000     -82.37691132      -0.00000000      -0.00000000
He       4.70881579       4.43300000       4.43300000       0.00000000      -0.00000000      82.37691132      -0.00000000      -0.00000000
2
Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=45.446720792864234 free_energy=45.446720792864234 dipole="-1.290872015525973e-15 -1.0546452257526386e-06 -2.105306535626494e-06" magmom=-4.530188679192321e-16 pbc="T T T"
He       4.26500000       4.43300000       4.43300000       0.00000000      -0.00000000    -121.03038977      -0.00000001      -0.00000002
He       4.60100000       4.43300000       4.43300000       0.00000000      -0.00000000     121.03038977      -0.00000001      -0.00000002