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

2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.713610456926205 free_energy=-0.713610456926205 dipole="-4.7383822363496947e-14 -5.04983074725893e-07 -9.688864102544834e-07" magmom=-1.5462834202548689e-15 pbc="T T T"
K        4.23150000       8.46300000       8.46300000       1.00000000       0.02002153
K       12.69450000       8.46300000       8.46300000      -1.00000000      -0.02002153
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7143245508848333 free_energy=-0.7143245508848333 dipole="-8.263674585780206e-14 -5.549323101748217e-07 -1.0999924948078345e-06" magmom=1.1260602927333054e-15 pbc="T T T"
K        4.33541379       8.46300000       8.46300000       1.00000000       0.01992972
K       12.59058621       8.46300000       8.46300000      -1.00000000      -0.01992972
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7163897411790336 free_energy=-0.7163897411790336 dipole="2.1624626800727784e-14 -5.3112911020254e-07 -1.0659426138337052e-06" magmom=6.385131815439301e-15 pbc="T T T"
K        4.43932759       8.46300000       8.46300000       1.00000000       0.01984675
K       12.48667241       8.46300000       8.46300000      -1.00000000      -0.01984675
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7200179597883054 free_energy=-0.7200179597883054 dipole="1.8554334152349136e-13 -5.664629401455194e-07 -1.0842807919225235e-06" magmom=8.099246049250912e-15 pbc="T T T"
K        4.54324138       8.46300000       8.46300000       1.00000000       0.01969786
K       12.38275862       8.46300000       8.46300000      -1.00000000      -0.01969786
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7254714304930784 free_energy=-0.7254714304930784 dipole="2.5970542338447328e-14 -5.854125559562125e-07 -1.173184009387145e-06" magmom=5.432269251780133e-15 pbc="T T T"
K        4.64715517       8.46300000       8.46300000       1.00000000       0.01948001
K       12.27884483       8.46300000       8.46300000      -1.00000000      -0.01948001
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7330796308441029 free_energy=-0.7330796308441029 dipole="-3.2532417940030713e-14 -5.645071024950344e-07 -1.171022367141558e-06" magmom=-2.9810342671786136e-15 pbc="T T T"
K        4.75106897       8.46300000       8.46300000       1.00000000       0.01919640
K       12.17493103       8.46300000       8.46300000      -1.00000000      -0.01919640
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7432196137265714 free_energy=-0.7432196137265714 dipole="-1.1701297474223785e-14 -5.643690056588577e-07 -1.116601186886588e-06" magmom=2.2407364679922283e-15 pbc="T T T"
K        4.85498276       8.46300000       8.46300000       1.00000000       0.01879651
K       12.07101724       8.46300000       8.46300000      -1.00000000      -0.01879651
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7563032932584657 free_energy=-0.7563032932584657 dipole="-3.173409751621234e-14 -5.693885237260029e-07 -1.1309568326133238e-06" magmom=-4.090961895903344e-15 pbc="T T T"
K        4.95889655       8.46300000       8.46300000       1.00000000       0.01828302
K       11.96710345       8.46300000       8.46300000      -1.00000000      -0.01828302
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7727696647331089 free_energy=-0.7727696647331089 dipole="-3.3904532163223094e-14 -5.56432785709355e-07 -1.108567860175843e-06" magmom=2.5399641948264825e-15 pbc="T T T"
K        5.06281034       8.46300000       8.46300000       1.00000000       0.01761867
K       11.86318966       8.46300000       8.46300000      -1.00000000      -0.01761867
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.793072995285418 free_energy=-0.793072995285418 dipole="-2.3370054774825806e-14 -5.694128110533996e-07 -1.1232291193659517e-06" magmom=-1.7602350893326305e-15 pbc="T T T"
K        5.16672414       8.46300000       8.46300000       1.00000000       0.01677195
K       11.75927586       8.46300000       8.46300000      -1.00000000      -0.01677195
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8176566587226072 free_energy=-0.8176566587226072 dipole="4.809397886604687e-15 -5.671701314130476e-07 -1.1295516998815887e-06" magmom=5.074508094315317e-16 pbc="T T T"
K        5.27063793       8.46300000       8.46300000       1.00000000       0.01571380
K       11.65536207       8.46300000       8.46300000      -1.00000000      -0.01571380
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.846915341579449 free_energy=-0.846915341579449 dipole="1.0852016131726647e-14 -5.690876507048468e-07 -1.1190730599982942e-06" magmom=-1.2719044939366216e-15 pbc="T T T"
K        5.37455172       8.46300000       8.46300000       1.00000000       0.01443461
K       11.55144828       8.46300000       8.46300000      -1.00000000      -0.01443461
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8811535939715746 free_energy=-0.8811535939715746 dipole="-1.0295277262132558e-14 -5.824228235238429e-07 -1.1364818454693115e-06" magmom=5.490947915771983e-16 pbc="T T T"
K        5.47846552       8.46300000       8.46300000       1.00000000       0.01289077
K       11.44753448       8.46300000       8.46300000      -1.00000000      -0.01289077
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.920536281189224 free_energy=-0.920536281189224 dipole="-1.527522464036251e-14 -5.918243143622052e-07 -1.1508547710986802e-06" magmom=-4.021416832986331e-15 pbc="T T T"
K        5.58237931       8.46300000       8.46300000       1.00000000       0.01100585
K       11.34362069       8.46300000       8.46300000      -1.00000000      -0.01100585
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9650389400645282 free_energy=-0.9650389400645282 dipole="-6.920242852493269e-14 -6.059069748314438e-07 -1.169611020893303e-06" magmom=-7.459378192121396e-16 pbc="T T T"
K        5.68629310       8.46300000       8.46300000       1.00000000       0.00866563
K       11.23970690       8.46300000       8.46300000      -1.00000000      -0.00866563
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0143892442369995 free_energy=-1.0143892442369995 dipole="9.745532279251496e-15 -6.039366115605466e-07 -1.1820839871606761e-06" magmom=4.479490519338711e-15 pbc="T T T"
K        5.79020690       8.46300000       8.46300000       1.00000000       0.00532393
K       11.13579310       8.46300000       8.46300000      -1.00000000      -0.00532393
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0676981173379991 free_energy=-1.0676981173379991 dipole="2.898946936743016e-13 -5.802499323419841e-07 -1.131520192443247e-06" magmom=-7.064391909247257e-15 pbc="T T T"
K        5.89412069       8.46300000       8.46300000       1.00000000       0.00009417
K       11.03187931       8.46300000       8.46300000      -1.00000000      -0.00009417
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1210753671065306 free_energy=-1.1210753671065306 dipole="1.910869481146345e-13 -5.606612398606874e-07 -1.109784051248347e-06" magmom=-1.0947319725287419e-14 pbc="T T T"
K        5.99803448       8.46300000       8.46300000       1.00000000      -0.00000635
K       10.92796552       8.46300000       8.46300000      -1.00000000       0.00000635
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1718155209711139 free_energy=-1.1718155209711139 dipole="-4.013499835030454e-14 -5.347552065699413e-07 -1.0593421413699195e-06" magmom=-2.565126546458566e-15 pbc="T T T"
K        6.10194828       8.46300000       8.46300000       1.00000000      -0.00000006
K       10.82405172       8.46300000       8.46300000      -1.00000000       0.00000006
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2170637034310245 free_energy=-1.2170637034310245 dipole="-2.043134521898987e-14 -5.075510477358758e-07 -1.0059159527293422e-06" magmom=1.6731558686801674e-16 pbc="T T T"
K        6.20586207       8.46300000       8.46300000       1.00000000      -0.00000001
K       10.72013793       8.46300000       8.46300000      -1.00000000       0.00000001
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2530228677392503 free_energy=-1.2530228677392503 dipole="-2.922964764942713e-15 -4.789660310529864e-07 -9.494656966637504e-07" magmom=6.5398645806799655e-15 pbc="T T T"
K        6.30977586       8.46300000       8.46300000       1.00000000       0.00000000
K       10.61622414       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.274749871307454 free_energy=-1.274749871307454 dipole="-2.2604071189899185e-15 -4.483014765337979e-07 -8.882042255344804e-07" magmom=1.2413364864015593e-15 pbc="T T T"
K        6.41368966       8.46300000       8.46300000       1.00000000      -0.00000000
K       10.51231034       8.46300000       8.46300000      -1.00000000       0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2759709431668582 free_energy=-1.2759709431668582 dipole="4.1959154210459216e-14 -4.183780187406138e-07 -8.28933432266166e-07" magmom=-3.823374622547784e-15 pbc="T T T"
K        6.51760345       8.46300000       8.46300000       1.00000000      -0.00000000
K       10.40839655       8.46300000       8.46300000      -1.00000000       0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2489867430175443 free_energy=-1.2489867430175443 dipole="2.4696785146161773e-14 -3.9083247935782913e-07 -7.737342933207128e-07" magmom=-5.6623290038727636e-15 pbc="T T T"
K        6.62151724       8.46300000       8.46300000       1.00000000       0.00000000
K       10.30448276       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1847156279108069 free_energy=-1.1847156279108069 dipole="4.405802093328654e-14 -3.6635272649124346e-07 -7.244523162470084e-07" magmom=6.110909922880223e-15 pbc="T T T"
K        6.72543103       8.46300000       8.46300000       1.00000000       0.00000000
K       10.20056897       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0727960164907424 free_energy=-1.0727960164907424 dipole="-8.108089037568e-15 -3.449661223639024e-07 -6.812412043339136e-07" magmom=1.4837672115370023e-14 pbc="T T T"
K        6.82934483       8.46300000       8.46300000       1.00000000       0.00000000
K       10.09665517       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9011727369201599 free_energy=-0.9011727369201599 dipole="1.0040099348920034e-14 -3.286748886451359e-07 -6.48037680619263e-07" magmom=9.337926496749076e-17 pbc="T T T"
K        6.93325862       8.46300000       8.46300000       1.00000000       0.00000000
K        9.99274138       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6533468098208914 free_energy=-0.6533468098208914 dipole="-1.803457077712166e-14 -3.0656540762233765e-07 -6.038443969686612e-07" magmom=-7.6346243532363e-15 pbc="T T T"
K        7.03717241       8.46300000       8.46300000       1.00000000       0.00000000
K        9.88882759       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.29839526798817617 free_energy=-0.29839526798817617 dipole="-3.2668878795056374e-14 -2.8944172182553046e-07 -5.681481486487237e-07" magmom=2.8720846935737847e-15 pbc="T T T"
K        7.14108621       8.46300000       8.46300000       1.00000000       0.00000000
K        9.78491379       8.46300000       8.46300000      -1.00000000      -0.00000000
2
Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.2375229275006941 free_energy=0.2375229275006941 dipole="-3.9196595835840614e-14 -2.678086750090334e-07 -5.241517816154996e-07" magmom=2.703127583073749e-15 pbc="T T T"
K        7.24500000       8.46300000       8.46300000       1.00000000       0.00000000
K        9.68100000       8.46300000       8.46300000      -1.00000000      -0.00000000