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

2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.03027784284217748 free_energy=0.03027784284217748 dipole="6.148744584940707e-15 -1.0561063841692569e-07 -2.083346159259048e-07" magmom=3.447666950534345e-15 pbc="T T T"
Ne       2.44900000       4.89800000       4.89800000       0.00000000       0.00000000
Ne       7.34700000       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.030234546986299154 free_energy=0.030234546986299154 dipole="2.8583462641727775e-15 -1.4451692243570459e-08 -2.9538843195607496e-08" magmom=-2.0753461721400214e-14 pbc="T T T"
Ne       2.55767500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       7.23832500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.03009136946091813 free_energy=0.03009136946091813 dipole="-1.6490279492940346e-15 -1.55081581509453e-08 -3.3060282128115444e-08" magmom=8.403060825285662e-16 pbc="T T T"
Ne       2.66635000       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       7.12965000       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.029820475404359236 free_energy=0.029820475404359236 dipole="-2.28086141378492e-15 -1.656925361164623e-08 -3.391501827346352e-08" magmom=2.9321390770957357e-15 pbc="T T T"
Ne       2.77502500       4.89800000       4.89800000       0.00000000       0.00000000
Ne       7.02097500       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.029348191776849924 free_energy=0.029348191776849924 dipole="-3.904005524424632e-15 -1.6704502213664147e-08 -3.4357546493963995e-08" magmom=-5.086405784573109e-16 pbc="T T T"
Ne       2.88370000       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       6.91230000       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.028613368761458105 free_energy=0.028613368761458105 dipole="6.906889021025153e-16 -1.58682693770309e-08 -3.328936644257101e-08" magmom=1.0185764527471015e-14 pbc="T T T"
Ne       2.99237500       4.89800000       4.89800000       0.00000000       0.00000000
Ne       6.80362500       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02759633879214286 free_energy=0.02759633879214286 dipole="-1.4997312726017633e-14 -1.6452013439260988e-08 -3.380460276609733e-08" magmom=2.48050050155382e-15 pbc="T T T"
Ne       3.10105000       4.89800000       4.89800000       0.00000000       0.00000000
Ne       6.69495000       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02634948688332858 free_energy=0.02634948688332858 dipole="-1.9247124857285178e-15 -1.6620591742537347e-08 -3.431962162333793e-08" magmom=-7.57719576229632e-15 pbc="T T T"
Ne       3.20972500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       6.58627500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.025211245529546494 free_energy=0.025211245529546494 dipole="-1.154725417021455e-14 -1.577671094668213e-08 -3.301614758741421e-08" magmom=-1.2633966382527404e-14 pbc="T T T"
Ne       3.31840000       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       6.47760000       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02558707025924221 free_energy=0.02558707025924221 dipole="-1.0925786346418247e-14 -1.6595723945531593e-08 -3.387926154124318e-08" magmom=-7.54291671732983e-15 pbc="T T T"
Ne       3.42707500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       6.36892500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.031562249695611985 free_energy=0.031562249695611985 dipole="-9.65653570166258e-15 -1.715383267320022e-08 -3.5102358956588494e-08" magmom=5.171089588422572e-15 pbc="T T T"
Ne       3.53575000       4.89800000       4.89800000       0.00000000       0.00000000
Ne       6.26025000       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.05352196600015761 free_energy=0.05352196600015761 dipole="-2.5012994440604773e-15 -1.5461839580434735e-08 -3.133621628409827e-08" magmom=7.195435700407322e-15 pbc="T T T"
Ne       3.64442500       4.89800000       4.89800000       0.00000000       0.00000000
Ne       6.15157500       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.1188853876094523 free_energy=0.1188853876094523 dipole="1.0957696109148567e-15 -1.6031897613669005e-08 -3.283177227165176e-08" magmom=3.3325544862098595e-15 pbc="T T T"
Ne       3.75310000       4.89800000       4.89800000       0.00000000       0.00000000
Ne       6.04290000       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.29979680495168604 free_energy=0.29979680495168604 dipole="-2.9741959879190007e-15 -1.6271537636091065e-08 -3.3351471088907576e-08" magmom=-1.288151025383248e-14 pbc="T T T"
Ne       3.86177500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       5.93422500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.7889082691041697 free_energy=0.7889082691041697 dipole="1.953323352822667e-15 -1.6914936184254524e-08 -3.394698334634254e-08" magmom=3.907009301899859e-15 pbc="T T T"
Ne       3.97045000       4.89800000       4.89800000       0.00000000       0.00000000
Ne       5.82555000       4.89800000       4.89800000       0.00000000       0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=2.1014392395927435 free_energy=2.1014392395927435 dipole="-1.8036774337389986e-15 -1.6224209046307705e-08 -3.262085863373318e-08" magmom=-7.709778851517273e-16 pbc="T T T"
Ne       4.07912500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       5.71687500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=5.598390940720803 free_energy=5.598390940720803 dipole="-2.6497745806573637e-15 -1.6511863289757463e-08 -3.429553512006688e-08" magmom=-6.446808507401799e-15 pbc="T T T"
Ne       4.18780000       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       5.60820000       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=14.453971957008317 free_energy=14.453971957008317 dipole="-3.5156003044722644e-15 -3.037161940525803e-08 -6.150820583807053e-08" magmom=-1.441596161217393e-14 pbc="T T T"
Ne       4.29647500       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       5.49952500       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=37.12906153998181 free_energy=37.12906153998181 dipole="-1.6139776096803523e-15 -1.128341480287291e-06 -2.2562037724615354e-06" magmom=-2.013551177521284e-15 pbc="T T T"
Ne       4.40515000       4.89800000       4.89800000      -0.00000000      -0.00000000
Ne       5.39085000       4.89800000       4.89800000      -0.00000000      -0.00000000
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=76.62202032795595 free_energy=76.62202032795595 dipole="1.208380867065177e-15 -1.938748218757177e-05 -3.877422854288839e-05" magmom=6.532101248790667e-15 pbc="T T T"
Ne       4.49200000       4.89800000       4.89800000       0.00000000       0.00324363
Ne       5.30400000       4.89800000       4.89800000       0.00000000       0.00324363
2
Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=114.642765484865 free_energy=114.642765484865 dipole="7.858714966395102e-16 -1.8910460513391476e-05 -3.778268376291892e-05" magmom=1.1561235706302776e-14 pbc="T T T"
Ne       4.55000000       4.89800000       4.89800000      -0.00000000      -0.00001912
Ne       5.24600000       4.89800000       4.89800000      -0.00000000      -0.00001912