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

2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7507724609438684 free_energy=-3.7507724609438684 dipole="-1.808582161902539e-15 -1.5638098093797043e-08 -6.9544289739215455e-09" magmom=-3.336411746854898e-15 pbc="T T T"
P        2.94500000       5.89000000       5.89000000       3.00000000       1.01888790
P        8.83500000       5.89000000       5.89000000      -3.00000000      -1.01888790
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7511695163773577 free_energy=-3.7511695163773577 dipole="-4.189396544915528e-15 1.612695177841613e-08 3.018966066660254e-08" magmom=-6.2993032997843205e-15 pbc="T T T"
P        3.04968182       5.89000000       5.89000000       3.00000000       1.01828032
P        8.73031818       5.89000000       5.89000000      -3.00000000      -1.01828032
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.752475248442766 free_energy=-3.752475248442766 dipole="-8.13904827632461e-16 1.4056836559873333e-08 2.9104114739443474e-08" magmom=1.727134205107499e-15 pbc="T T T"
P        3.15436364       5.89000000       5.89000000       3.00000000       1.01812524
P        8.62563636       5.89000000       5.89000000      -3.00000000      -1.01812524
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7549470500325035 free_energy=-3.7549470500325035 dipole="-9.806142200188164e-15 2.319675061225193e-08 4.2787948661183254e-08" magmom=-3.885132848006923e-16 pbc="T T T"
P        3.25904545       5.89000000       5.89000000       3.00000000       1.01777604
P        8.52095455       5.89000000       5.89000000      -3.00000000      -1.01777604
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.759073889111178 free_energy=-3.759073889111178 dipole="1.0016136823864544e-14 1.9143550605313413e-08 3.4447382991972964e-08" magmom=9.670474445339677e-16 pbc="T T T"
P        3.36372727       5.89000000       5.89000000       3.00000000       1.01715893
P        8.41627273       5.89000000       5.89000000      -3.00000000      -1.01715893
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.765751892270185 free_energy=-3.765751892270185 dipole="2.0256508817469707e-15 1.521806822011068e-08 3.2590694228923345e-08" magmom=2.912601886106948e-15 pbc="T T T"
P        3.46840909       5.89000000       5.89000000       3.00000000       1.01610271
P        8.31159091       5.89000000       5.89000000      -3.00000000      -1.01610271
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7764122983284216 free_energy=-3.7764122983284216 dipole="6.127296022463829e-15 1.58694994783102e-08 2.9661609233497353e-08" magmom=-4.50696344300184e-15 pbc="T T T"
P        3.57309091       5.89000000       5.89000000       3.00000000       1.01435255
P        8.20690909       5.89000000       5.89000000      -3.00000000      -1.01435255
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7934153988817116 free_energy=-3.7934153988817116 dipole="2.5490216673279078e-14 1.71340792459985e-08 3.807844745117149e-08" magmom=-1.7035954631320432e-15 pbc="T T T"
P        3.67777273       5.89000000       5.89000000       3.00000000       1.01142909
P        8.10222727       5.89000000       5.89000000      -3.00000000      -1.01142909
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.8206748219869504 free_energy=-3.8206748219869504 dipole="1.8629083862132937e-15 1.1382669493237116e-08 2.2790886461278846e-08" magmom=-2.3953626892310955e-15 pbc="T T T"
P        3.78245455       5.89000000       5.89000000       3.00000000       1.00644501
P        7.99754545       5.89000000       5.89000000      -3.00000000      -1.00644501
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.864546690807781 free_energy=-3.864546690807781 dipole="1.8601132497117224e-14 2.9485693369660284e-08 5.80853325446921e-08" magmom=7.280475838291958e-15 pbc="T T T"
P        3.88713636       5.89000000       5.89000000       3.00000000       0.99820661
P        7.89286364       5.89000000       5.89000000      -3.00000000      -0.99820661
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.935311959530152 free_energy=-3.935311959530152 dipole="2.271715855491507e-14 2.5381682635113953e-08 4.5895756973474556e-08" magmom=-1.2125233833395186e-15 pbc="T T T"
P        3.99181818       5.89000000       5.89000000       3.00000000       0.98405571
P        7.78818182       5.89000000       5.89000000      -3.00000000      -0.98405571
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.0492868280493175 free_energy=-4.0492868280493175 dipole="3.163251064421296e-14 1.6099918353518044e-08 3.027144251158278e-08" magmom=-2.600009557253298e-15 pbc="T T T"
P        4.09650000       5.89000000       5.89000000       3.00000000       0.96041183
P        7.68350000       5.89000000       5.89000000      -3.00000000      -0.96041183
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.231285306733379 free_energy=-4.231285306733379 dipole="7.182868833362627e-15 1.826415297999849e-08 3.797964408823233e-08" magmom=-2.5257466246735306e-15 pbc="T T T"
P        4.20118182       5.89000000       5.89000000       3.00000000       0.92107227
P        7.57881818       5.89000000       5.89000000      -3.00000000      -0.92107227
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.515307586033032 free_energy=-4.515307586033032 dipole="7.477179811848178e-15 6.753323209504142e-09 5.360717513484452e-09" magmom=1.8769651886461166e-15 pbc="T T T"
P        4.30586364       5.89000000       5.89000000       3.00000000       0.85908888
P        7.47413636       5.89000000       5.89000000      -3.00000000      -0.85908888
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.936892848186423 free_energy=-4.936892848186423 dipole="2.7210063951767643e-15 3.033494826934712e-08 5.476169350961987e-08" magmom=-6.444065314022237e-16 pbc="T T T"
P        4.41054545       5.89000000       5.89000000       3.00000000       0.77503545
P        7.36945455       5.89000000       5.89000000      -3.00000000      -0.77503545
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.520674265778984 free_energy=-5.520674265778984 dipole="-2.6289502055980765e-14 7.282451495092064e-09 1.2844244461671724e-08" magmom=9.103185398002135e-16 pbc="T T T"
P        4.51522727       5.89000000       5.89000000       3.00000000       0.67724705
P        7.26477273       5.89000000       5.89000000      -3.00000000      -0.67724705
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.29116763192551 free_energy=-6.29116763192551 dipole="-1.3637689944859964e-14 3.661187213383771e-08 6.644639081520651e-08" magmom=9.725874880556826e-16 pbc="T T T"
P        4.61990909       5.89000000       5.89000000       3.00000000       0.54527363
P        7.16009091       5.89000000       5.89000000      -3.00000000      -0.54527363
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.287338807964707 free_energy=-7.287338807964707 dipole="3.449295185181155e-12 -2.352393563530346e-09 -3.5908428805297955e-09" magmom=-1.6823329411010354e-15 pbc="T T T"
P        4.72459091       5.89000000       5.89000000       3.00000000       0.26449405
P        7.05540909       5.89000000       5.89000000      -3.00000000      -0.26449405
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.399582295548193 free_energy=-8.399582295548193 dipole="2.5972506617802825e-09 2.2831302468241145e-08 4.2123112432994457e-08" magmom=2.8628062776819286e-15 pbc="T T T"
P        4.82927273       5.89000000       5.89000000       3.00000000       0.00040548
P        6.95072727       5.89000000       5.89000000      -3.00000000      -0.00040548
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.982805051646071 free_energy=-8.982805051646071 dipole="7.50165803334959e-09 1.3275130837145072e-08 2.711973255403041e-08" magmom=-1.208901463066769e-14 pbc="T T T"
P        4.93395455       5.89000000       5.89000000       3.00000000       0.00000918
P        6.84604545       5.89000000       5.89000000      -3.00000000      -0.00000918
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.98663219124438 free_energy=-7.98663219124438 dipole="-1.420514990613775e-11 1.8503422051127053e-08 3.845342228794772e-08" magmom=-6.189389250985954e-15 pbc="T T T"
P        5.03863636       5.89000000       5.89000000       3.00000000       0.00000112
P        6.74136364       5.89000000       5.89000000      -3.00000000      -0.00000112
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.085547851817814 free_energy=-3.085547851817814 dipole="-3.4326567656478994e-12 1.4788947650415842e-08 2.852141259715338e-08" magmom=-2.33393412206431e-15 pbc="T T T"
P        5.14331818       5.89000000       5.89000000       3.00000000      -0.00009510
P        6.63668182       5.89000000       5.89000000      -3.00000000       0.00009510
2
Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=10.698423645877986 free_energy=10.698423645877986 dipole="-2.7805435126918874e-13 -6.5780654993391675e-09 -1.1999713999485978e-08" magmom=1.9219733892856195e-16 pbc="T T T"
P        5.24800000       5.89000000       5.89000000       3.00000000      -0.00000060
P        6.53200000       5.89000000       5.89000000      -3.00000000       0.00000060