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mlip-arena
File size: 14,644 Bytes 
d7d26c2
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23609281596118392 free_energy=-0.23609281596118392 dipole="5.535178327150326e-15 2.252607928296994e-05 -1.776252088734406e-05" magmom=-2.39268218574477e-06 pbc="T T T"
Mg       3.89050000       7.78100000       7.78100000       2.00000000       0.00000101
Mg      11.67150000       7.78100000       7.78100000       2.00000000       0.00000101
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2361648340112549 free_energy=-0.2361648340112549 dipole="-6.821056692390716e-15 -4.264446423582962e-09 -8.877682665576727e-09" magmom=-2.3173762825570854e-09 pbc="T T T"
Mg       3.99548276       7.78100000       7.78100000       0.00000101       0.00000000
Mg      11.56651724       7.78100000       7.78100000       0.00000101       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23638386920276555 free_energy=-0.23638386920276555 dipole="-9.007930159063347e-15 -7.98563427194246e-09 -1.5827736032008663e-08" magmom=2.5591332630689384e-13 pbc="T T T"
Mg       4.10046552       7.78100000       7.78100000       0.00000000       0.00000000
Mg      11.46153448       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23676145988182198 free_energy=-0.23676145988182198 dipole="-5.04129646550857e-15 -7.191460165840774e-09 -1.5019571954206405e-08" magmom=7.210485929687388e-15 pbc="T T T"
Mg       4.20544828       7.78100000       7.78100000       0.00000000       0.00000000
Mg      11.35655172       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23731822795731014 free_energy=-0.23731822795731014 dipole="-1.9913508852202186e-14 -6.070008877887522e-09 -1.3490277843083685e-08" magmom=6.3527993231481115e-15 pbc="T T T"
Mg       4.31043103       7.78100000       7.78100000       0.00000000       0.00000000
Mg      11.25156897       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23808562926127178 free_energy=-0.23808562926127178 dipole="1.8423327428873144e-16 -7.111741318257133e-09 -1.4060322466485641e-08" magmom=4.930424174635757e-15 pbc="T T T"
Mg       4.41541379       7.78100000       7.78100000       0.00000000       0.00000000
Mg      11.14658621       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2391137032660732 free_energy=-0.2391137032660732 dipole="4.438651406077059e-15 -6.863076600466324e-09 -1.3764011437387088e-08" magmom=-4.086376216045121e-15 pbc="T T T"
Mg       4.52039655       7.78100000       7.78100000       0.00000000      -0.00000000
Mg      11.04160345       7.78100000       7.78100000       0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24047341984819334 free_energy=-0.24047341984819334 dipole="8.179243123751083e-15 -6.856966361709442e-09 -1.3643284728459624e-08" magmom=7.603694316052691e-15 pbc="T T T"
Mg       4.62537931       7.78100000       7.78100000      -0.00000000       0.00000000
Mg      10.93662069       7.78100000       7.78100000      -0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24226891364042905 free_energy=-0.24226891364042905 dipole="-7.014332614211986e-16 -6.760987768733497e-09 -1.3487189003442978e-08" magmom=3.5375239706057016e-15 pbc="T T T"
Mg       4.73036207       7.78100000       7.78100000       0.00000000       0.00000000
Mg      10.83163793       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24464974268408274 free_energy=-0.24464974268408274 dipole="-2.445653601640056e-15 -6.70713326745282e-09 -1.3301830826242516e-08" magmom=1.4986886383538638e-15 pbc="T T T"
Mg       4.83534483       7.78100000       7.78100000       0.00000000       0.00000000
Mg      10.72665517       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24782550135911144 free_energy=-0.24782550135911144 dipole="3.882728116673385e-15 -6.551075407288938e-09 -1.2989685592946581e-08" magmom=-8.916824432898019e-16 pbc="T T T"
Mg       4.94032759       7.78100000       7.78100000       0.00000000      -0.00000000
Mg      10.62167241       7.78100000       7.78100000       0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2520793335626322 free_energy=-0.2520793335626322 dipole="1.6871420943787537e-14 -6.386700183887831e-09 -1.263069913998128e-08" magmom=-6.1742408288524635e-15 pbc="T T T"
Mg       5.04531034       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg      10.51668966       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.25777287244613467 free_energy=-0.25777287244613467 dipole="1.1349872491659929e-14 -6.2044818839421995e-09 -1.2206887678014188e-08" magmom=-6.258418043871503e-15 pbc="T T T"
Mg       5.15029310       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg      10.41170690       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.26533383978763947 free_energy=-0.26533383978763947 dipole="9.99523148631326e-15 -5.855258925229148e-09 -1.1632615796055348e-08" magmom=-2.588716393627702e-15 pbc="T T T"
Mg       5.25527586       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg      10.30672414       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.27521361638976505 free_energy=-0.27521361638976505 dipole="1.1171392826742881e-14 -5.558487020919875e-09 -1.0950503784706176e-08" magmom=5.802451667898224e-15 pbc="T T T"
Mg       5.36025862       7.78100000       7.78100000      -0.00000000       0.00000000
Mg      10.20174138       7.78100000       7.78100000      -0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.28780132499226374 free_energy=-0.28780132499226374 dipole="1.3815924304929918e-14 -5.205801831544791e-09 -1.0334972492906237e-08" magmom=7.366268252790503e-16 pbc="T T T"
Mg       5.46524138       7.78100000       7.78100000       0.00000000       0.00000000
Mg      10.09675862       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.30327386830689224 free_energy=-0.30327386830689224 dipole="1.7403404495447187e-14 -4.865724998458405e-09 -9.483775690350628e-09" magmom=3.2048139262133266e-15 pbc="T T T"
Mg       5.57022414       7.78100000       7.78100000       0.00000000       0.00000000
Mg       9.99177586       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.32134802918304556 free_energy=-0.32134802918304556 dipole="8.448582227238156e-15 -4.514871299379627e-09 -8.650851367832536e-09" magmom=-6.804833648625934e-15 pbc="T T T"
Mg       5.67520690       7.78100000       7.78100000       0.00000000      -0.00000000
Mg       9.88679310       7.78100000       7.78100000       0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.34087872873147634 free_energy=-0.34087872873147634 dipole="-3.4433044958572983e-15 -3.97502552775282e-09 -7.752986965483225e-09" magmom=-7.282671551756506e-15 pbc="T T T"
Mg       5.78018966       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg       9.78181034       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.35921108847545247 free_energy=-0.35921108847545247 dipole="8.592982920845038e-15 -3.6100214378355526e-09 -7.144584702436081e-09" magmom=-5.015975143017238e-15 pbc="T T T"
Mg       5.88517241       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg       9.67682759       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.37114393594945394 free_energy=-0.37114393594945394 dipole="1.890308901763353e-15 -3.391495339477148e-09 -6.6864525924374655e-09" magmom=-1.7234105615566496e-15 pbc="T T T"
Mg       5.99015517       7.78100000       7.78100000      -0.00000000       0.00000000
Mg       9.57184483       7.78100000       7.78100000      -0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.3672809573083227 free_energy=-0.3672809573083227 dipole="-1.428154612130161e-14 -3.3521896690092495e-09 -6.6700589257582216e-09" magmom=1.0333422512287198e-15 pbc="T T T"
Mg       6.09513793       7.78100000       7.78100000       0.00000000       0.00000000
Mg       9.46686207       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.33141741098833816 free_energy=-0.33141741098833816 dipole="-5.622888026827316e-15 -3.744876981697269e-09 -7.456061836360045e-09" magmom=-6.831375783690975e-16 pbc="T T T"
Mg       6.20012069       7.78100000       7.78100000       0.00000000      -0.00000000
Mg       9.36187931       7.78100000       7.78100000       0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2364380854059054 free_energy=-0.2364380854059054 dipole="-1.5011419976786487e-14 -4.4339795828369506e-09 -8.840019102847853e-09" magmom=-7.785505402532268e-15 pbc="T T T"
Mg       6.30510345       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg       9.25689655       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.03799254895613023 free_energy=-0.03799254895613023 dipole="-1.6939465220408245e-14 -5.299305228766648e-09 -1.0569611468231065e-08" magmom=4.716591497703906e-16 pbc="T T T"
Mg       6.41008621       7.78100000       7.78100000      -0.00000000      -0.00000000
Mg       9.15191379       7.78100000       7.78100000      -0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.33484394055907185 free_energy=0.33484394055907185 dipole="-8.813351762965792e-15 -6.427948447401038e-09 -1.2825714866706048e-08" magmom=5.850819785540067e-15 pbc="T T T"
Mg       6.51506897       7.78100000       7.78100000      -0.00000000       0.00000000
Mg       9.04693103       7.78100000       7.78100000      -0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.9922105975596749 free_energy=0.9922105975596749 dipole="-1.3250404421422214e-14 -7.682781077439775e-09 -1.5334035924082712e-08" magmom=1.1769523453421656e-14 pbc="T T T"
Mg       6.62005172       7.78100000       7.78100000       0.00000000       0.00000000
Mg       8.94194828       7.78100000       7.78100000       0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=2.0973137490607994 free_energy=2.0973137490607994 dipole="4.691318968395567e-15 -8.814647882474281e-09 -1.7594256009494942e-08" magmom=-4.552455094963124e-15 pbc="T T T"
Mg       6.72503448       7.78100000       7.78100000       0.00000000      -0.00000000
Mg       8.83696552       7.78100000       7.78100000       0.00000000      -0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.8752407132562046 free_energy=3.8752407132562046 dipole="-2.470996939517398e-15 -9.332784163018774e-09 -1.8631139251279617e-08" magmom=3.059407567280258e-15 pbc="T T T"
Mg       6.83001724       7.78100000       7.78100000      -0.00000000       0.00000000
Mg       8.73198276       7.78100000       7.78100000      -0.00000000       0.00000000
2
Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=6.15859175948268 free_energy=6.15859175948268 dipole="-1.0030314633887298e-14 1.3143556796796832e-07 -1.2755122577880774e-08" magmom=-1.999998170482648 pbc="T T T"
Mg       6.93500000       7.78100000       7.78100000       0.00000000      -0.14280615
Mg       8.62700000       7.78100000       7.78100000       0.00000000      -0.14280615