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

2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6211839425879977 free_energy=-0.6211839425879977 dipole="6.2728332405577e-15 -9.623744953909018e-08 -1.933121148461594e-07" magmom=-6.830232725132539e-16 pbc="T T T"
Al       3.48750000       6.97500000       6.97500000       1.00000000       0.15369456
Al      10.46250000       6.97500000       6.97500000      -1.00000000      -0.15369456
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6219467088788766 free_energy=-0.6219467088788766 dipole="8.875309636845596e-15 -7.33315782452558e-08 -1.515109772333393e-07" magmom=-3.5896005129620507e-16 pbc="T T T"
Al       3.59371154       6.97500000       6.97500000       1.00000000       0.15354699
Al      10.35628846       6.97500000       6.97500000      -1.00000000      -0.15354699
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6243302488383324 free_energy=-0.6243302488383324 dipole="-1.4875787528064904e-14 -5.6748056138324124e-08 -9.817299463588102e-08" magmom=-1.8464343279976027e-15 pbc="T T T"
Al       3.69992308       6.97500000       6.97500000       1.00000000       0.15307772
Al      10.25007692       6.97500000       6.97500000      -1.00000000      -0.15307772
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6285904179108008 free_energy=-0.6285904179108008 dipole="1.0568002669492014e-15 -6.554787084041761e-08 -1.0405598532328433e-07" magmom=1.242100911052013e-15 pbc="T T T"
Al       3.80613462       6.97500000       6.97500000       1.00000000       0.15225439
Al      10.14386538       6.97500000       6.97500000      -1.00000000      -0.15225439
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6351912001297053 free_energy=-0.6351912001297053 dipole="8.538872224240058e-15 -1.1012380841720132e-07 -1.4129108546456415e-07" magmom=-2.7301068984096275e-15 pbc="T T T"
Al       3.91234615       6.97500000       6.97500000       1.00000000       0.15100485
Al      10.03765385       6.97500000       6.97500000      -1.00000000      -0.15100485
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6448433146973004 free_energy=-0.6448433146973004 dipole="-6.32006834727156e-16 -9.845412252132663e-08 -9.038992781131464e-08" magmom=-4.074700359568618e-15 pbc="T T T"
Al       4.01855769       6.97500000       6.97500000       1.00000000       0.14915445
Al       9.93144231       6.97500000       6.97500000      -1.00000000      -0.14915445
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6585734941091415 free_energy=-0.6585734941091415 dipole="6.94364337846804e-16 -5.408769024873925e-08 3.264724266858107e-08" magmom=-6.393995571623049e-15 pbc="T T T"
Al       4.12476923       6.97500000       6.97500000       1.00000000       0.14646076
Al       9.82523077       6.97500000       6.97500000      -1.00000000      -0.14646076
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6778223064732154 free_energy=-0.6778223064732154 dipole="1.0829966804732836e-16 -7.618818055947122e-08 6.160161569491757e-08" magmom=4.591667455545961e-16 pbc="T T T"
Al       4.23098077       6.97500000       6.97500000       1.00000000       0.14261859
Al       9.71901923       6.97500000       6.97500000      -1.00000000      -0.14261859
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.704586737205112 free_energy=-0.704586737205112 dipole="-3.1042917577100925e-14 -1.1350592970825699e-07 7.773744794192934e-08" magmom=-1.4662860181781592e-15 pbc="T T T"
Al       4.33719231       6.97500000       6.97500000       1.00000000       0.13705960
Al       9.61280769       6.97500000       6.97500000      -1.00000000      -0.13705960
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7416152861921851 free_energy=-0.7416152861921851 dipole="-1.9776787724214112e-13 -1.3076172726153117e-07 1.4275138554194158e-07" magmom=4.170437006912502e-15 pbc="T T T"
Al       4.44340385       6.97500000       6.97500000       1.00000000       0.12905575
Al       9.50659615       6.97500000       6.97500000      -1.00000000      -0.12905575
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7926799504380018 free_energy=-0.7926799504380018 dipole="-7.226536449070043e-12 -1.2573981649106995e-07 3.8864063181783755e-07" magmom=3.5360426139230188e-15 pbc="T T T"
Al       4.54961538       6.97500000       6.97500000       1.00000000       0.11698093
Al       9.40038462       6.97500000       6.97500000      -1.00000000      -0.11698093
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8629470727003025 free_energy=-0.8629470727003025 dipole="3.556230515314992e-09 -2.7807322988153394e-07 1.540681474268477e-06" magmom=-4.1601578191565165e-16 pbc="T T T"
Al       4.65582692       6.97500000       6.97500000       1.00000000       0.09766775
Al       9.29417308       6.97500000       6.97500000      -1.00000000      -0.09766775
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9595060685451859 free_energy=-0.9595060685451859 dipole="9.939519936355095e-08 -5.84190770051821e-07 4.963050907688236e-06" magmom=8.739982800520907e-14 pbc="T T T"
Al       4.76203846       6.97500000       6.97500000       1.00000000       0.06176082
Al       9.18796154       6.97500000       6.97500000      -1.00000000      -0.06176082
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.267437170171436 free_energy=-1.267437170171436 dipole="5.224114439015155e-06 -2.9777542883834636e-06 1.645615936820468e-05" magmom=5.531430575063449e-14 pbc="T T T"
Al       4.86825000       6.97500000       6.97500000       1.00000000       0.00032300
Al       9.08175000       6.97500000       6.97500000      -1.00000000      -0.00031875
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4079941729045744 free_energy=-1.4079941729045744 dipole="-2.1362419122395366e-05 -1.0293272690212933e-07 1.038459817127984e-07" magmom=4.856210641688353e-09 pbc="T T T"
Al       4.97446154       6.97500000       6.97500000       1.00000000       0.00000833
Al       8.97553846       6.97500000       6.97500000      -1.00000000      -0.00000791
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.5581230188743378 free_energy=-1.5581230188743378 dipole="-2.1750659289109113e-06 -6.727232645881669e-08 1.6461286542680374e-07" magmom=1.901393281288933e-09 pbc="T T T"
Al       5.08067308       6.97500000       6.97500000       1.00000000       0.00000029
Al       8.86932692       6.97500000       6.97500000      -1.00000000      -0.00000016
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7128073629408975 free_energy=-1.7128073629408975 dipole="-2.5444649903980966e-07 -5.441246397051998e-08 8.222288008638125e-09" magmom=1.6478737031576863e-10 pbc="T T T"
Al       5.18688462       6.97500000       6.97500000       1.00000000       0.00000008
Al       8.76311538       6.97500000       6.97500000      -1.00000000      -0.00000000
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.8639212421768896 free_energy=-1.8639212421768896 dipole="8.213681941097534e-09 -5.2174531784555236e-08 -2.574647398177945e-09" magmom=-2.2243136969404205e-11 pbc="T T T"
Al       5.29309615       6.97500000       6.97500000       1.00000000       0.00000002
Al       8.65690385       6.97500000       6.97500000      -1.00000000       0.00000001
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.998357463848175 free_energy=-1.998357463848175 dipole="-4.5227670447197124e-11 -6.92569997435782e-08 -1.2373957331793428e-08" magmom=-3.307268411853937e-11 pbc="T T T"
Al       5.39930769       6.97500000       6.97500000       1.00000000       0.00000001
Al       8.55069231       6.97500000       6.97500000      -1.00000000       0.00000000
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0944026842619055 free_energy=-2.0944026842619055 dipole="2.850866595324477e-10 -5.9192232871971734e-08 -7.621452935695489e-08" magmom=1.56232636541633e-11 pbc="T T T"
Al       5.50551923       6.97500000       6.97500000       1.00000000       0.00000000
Al       8.44448077       6.97500000       6.97500000      -1.00000000       0.00000000
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.1143371099724053 free_energy=-2.1143371099724053 dipole="-1.487623441521709e-10 -4.321391625060662e-08 7.24434708028127e-09" magmom=3.7376727704096456e-11 pbc="T T T"
Al       5.61173077       6.97500000       6.97500000       1.00000000       0.00000001
Al       8.33826923       6.97500000       6.97500000      -1.00000000       0.00000001
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9897818939177023 free_energy=-1.9897818939177023 dipole="-2.634522713411097e-10 -2.7610198105096165e-06 -6.321743670524253e-07" magmom=2.095634881139127e-12 pbc="T T T"
Al       5.71794231       6.97500000       6.97500000       1.00000000       0.00000001
Al       8.23205769       6.97500000       6.97500000      -1.00000000       0.00000001
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9835177346523165 free_energy=-1.9835177346523165 dipole="-6.009654823032084e-06 0.0008471177211381826 -0.00048209236599429975" magmom=6.202772721315827e-14 pbc="T T T"
Al       5.82415385       6.97500000       6.97500000       1.00000000      -0.00000213
Al       8.12584615       6.97500000       6.97500000      -1.00000000      -0.00000424
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.3204249362061988 free_energy=-1.3204249362061988 dipole="6.631029021182319e-10 1.2629162526420803e-05 -5.629328999872716e-06" magmom=-1.105389832956835e-08 pbc="T T T"
Al       5.93036538       6.97500000       6.97500000       1.00000000      -0.00000092
Al       8.01963462       6.97500000       6.97500000      -1.00000000       0.00000086
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.3488769610296157 free_energy=0.3488769610296157 dipole="3.80160592130083e-09 4.754144678326283e-08 -2.4658189701834224e-08" magmom=-1.9072356412261035e-13 pbc="T T T"
Al       6.03657692       6.97500000       6.97500000       1.00000000      -0.00000019
Al       7.91342308       6.97500000       6.97500000      -1.00000000       0.00000018
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.8255572366167505 free_energy=3.8255572366167505 dipole="-4.047762428028649e-10 -1.6580222554784725e-08 -2.830385653788117e-08" magmom=7.844360357298835e-14 pbc="T T T"
Al       6.14278846       6.97500000       6.97500000       1.00000000      -0.00000002
Al       7.80721154       6.97500000       6.97500000      -1.00000000       0.00000002
2
Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=10.319383558607973 free_energy=10.319383558607973 dipole="6.3683016593064014e-12 -4.6173043228936445e-08 -7.584860963825e-08" magmom=1.3838735822921952e-13 pbc="T T T"
Al       6.24900000       6.97500000       6.97500000       1.00000000      -0.00000000
Al       7.70100000       6.97500000       6.97500000      -1.00000000      -0.00000000