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mlip-arena
File size: 13,279 Bytes 
d7d26c2
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6081953044221418 free_energy=-0.6081953044221418 dipole="1.448904708647069e-15 -1.438058136557296e-06 -2.097238468845271e-06" magmom=6.727391100094663e-15 pbc="T T T"
Li       3.28600000       6.57200000       6.57200000       1.00000000       0.09085095
Li       9.85800000       6.57200000       6.57200000      -1.00000000      -0.09085095
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.608527617441221 free_energy=-0.608527617441221 dipole="9.715582283549898e-15 -1.3729241688520516e-06 -2.9618957073945956e-06" magmom=3.0260605699720784e-16 pbc="T T T"
Li       3.39312000       6.57200000       6.57200000       1.00000000       0.09092458
Li       9.75088000       6.57200000       6.57200000      -1.00000000      -0.09092458
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6135306758662483 free_energy=-0.6135306758662483 dipole="-1.3580766437394806e-14 -1.9296909923564114e-06 -3.3527138520837685e-06" magmom=-5.976014416739279e-15 pbc="T T T"
Li       3.50024000       6.57200000       6.57200000       1.00000000       0.09047766
Li       9.64376000       6.57200000       6.57200000      -1.00000000      -0.09047766
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6206146396843886 free_energy=-0.6206146396843886 dipole="1.1308272013034904e-14 -1.3977713435758936e-06 -2.745457785366066e-06" magmom=6.301491543913863e-15 pbc="T T T"
Li       3.60736000       6.57200000       6.57200000       1.00000000       0.08942544
Li       9.53664000       6.57200000       6.57200000      -1.00000000      -0.08942544
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6318133355311802 free_energy=-0.6318133355311802 dipole="7.901931530225214e-15 -1.3553898167146966e-06 -2.677130598109115e-06" magmom=-2.9718844755702428e-15 pbc="T T T"
Li       3.71448000       6.57200000       6.57200000       1.00000000       0.08813506
Li       9.42952000       6.57200000       6.57200000      -1.00000000      -0.08813506
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.648007349399302 free_energy=-0.648007349399302 dipole="-9.006802779039895e-15 -1.362964089708945e-06 -2.820592729288539e-06" magmom=-9.772643473490395e-15 pbc="T T T"
Li       3.82160000       6.57200000       6.57200000       1.00000000       0.08623769
Li       9.32240000       6.57200000       6.57200000      -1.00000000      -0.08623769
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6702624287379931 free_energy=-0.6702624287379931 dipole="4.746345351321569e-15 -1.3646066819982627e-06 -2.63406179686876e-06" magmom=1.7622770525377249e-16 pbc="T T T"
Li       3.92872000       6.57200000       6.57200000       1.00000000       0.08376596
Li       9.21528000       6.57200000       6.57200000      -1.00000000      -0.08376596
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6996199091364229 free_energy=-0.6996199091364229 dipole="6.097353895503682e-15 -1.3216685232400676e-06 -2.6208595294436223e-06" magmom=-1.1286779865424933e-15 pbc="T T T"
Li       4.03584000       6.57200000       6.57200000       1.00000000       0.08054899
Li       9.10816000       6.57200000       6.57200000      -1.00000000      -0.08054899
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7373257403705311 free_energy=-0.7373257403705311 dipole="1.1998937962733631e-14 -1.4325879494509178e-06 -2.796191191219705e-06" magmom=5.994125594905154e-15 pbc="T T T"
Li       4.14296000       6.57200000       6.57200000       1.00000000       0.07639587
Li       9.00104000       6.57200000       6.57200000      -1.00000000      -0.07639587
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7843785590712221 free_energy=-0.7843785590712221 dipole="-1.3703038613592633e-14 -1.3305503424240352e-06 -2.653394172374616e-06" magmom=-3.536775442780091e-15 pbc="T T T"
Li       4.25008000       6.57200000       6.57200000       1.00000000       0.07135025
Li       8.89392000       6.57200000       6.57200000      -1.00000000      -0.07135025
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8417058410631312 free_energy=-0.8417058410631312 dipole="1.612858139049784e-14 -1.3748048328930462e-06 -2.7444110944066056e-06" magmom=5.0129540546313176e-15 pbc="T T T"
Li       4.35720000       6.57200000       6.57200000       1.00000000       0.06535512
Li       8.78680000       6.57200000       6.57200000      -1.00000000      -0.06535512
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.909815271625658 free_energy=-0.909815271625658 dipole="2.6784004664942225e-14 -1.3387042307290888e-06 -2.688226531924259e-06" magmom=2.019027571322272e-15 pbc="T T T"
Li       4.46432000       6.57200000       6.57200000       1.00000000       0.05818152
Li       8.67968000       6.57200000       6.57200000      -1.00000000      -0.05818152
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9884978557305049 free_energy=-0.9884978557305049 dipole="2.2479869397058117e-14 -1.4337889380368788e-06 -2.842181001428738e-06" magmom=3.740065978418558e-15 pbc="T T T"
Li       4.57144000       6.57200000       6.57200000       1.00000000       0.04890748
Li       8.57256000       6.57200000       6.57200000      -1.00000000      -0.04890748
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.076894726208554 free_energy=-1.076894726208554 dipole="9.19847589001958e-13 -1.4870406988692019e-06 -2.984330934468253e-06" magmom=-3.2089288715727406e-15 pbc="T T T"
Li       4.67856000       6.57200000       6.57200000       1.00000000       0.03988494
Li       8.46544000       6.57200000       6.57200000      -1.00000000      -0.03988494
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.172135876661691 free_energy=-1.172135876661691 dipole="-6.8371160182860754e-12 -1.5337599126744653e-06 -3.0735139896336333e-06" magmom=2.1527594389001e-15 pbc="T T T"
Li       4.78568000       6.57200000       6.57200000       1.00000000       0.03026874
Li       8.35832000       6.57200000       6.57200000      -1.00000000      -0.03026874
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.269654775731112 free_energy=-1.269654775731112 dipole="6.639008339508818e-11 -1.5908490536159336e-06 -3.1830503298563586e-06" magmom=4.166199413836461e-15 pbc="T T T"
Li       4.89280000       6.57200000       6.57200000       1.00000000       0.00875659
Li       8.25120000       6.57200000       6.57200000      -1.00000000      -0.00875659
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.3594353911821453 free_energy=-1.3594353911821453 dipole="-1.5346248415350951e-10 -1.4948650821859733e-06 -2.985412870014566e-06" magmom=1.4992364584658313e-14 pbc="T T T"
Li       4.99992000       6.57200000       6.57200000       1.00000000       0.00005985
Li       8.14408000       6.57200000       6.57200000      -1.00000000      -0.00005985
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4253193476585486 free_energy=-1.4253193476585486 dipole="1.4019999496893567e-10 -1.4097426361017832e-06 -2.8228807788895985e-06" magmom=-1.6402716783493586e-14 pbc="T T T"
Li       5.10704000       6.57200000       6.57200000       1.00000000       0.00000313
Li       8.03696000       6.57200000       6.57200000      -1.00000000      -0.00000313
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.449381054899012 free_energy=-1.449381054899012 dipole="-5.90591409230338e-11 -1.2635453964431644e-06 -2.521308324685408e-06" magmom=3.419162979417011e-15 pbc="T T T"
Li       5.21416000       6.57200000       6.57200000       1.00000000       0.00000005
Li       7.92984000       6.57200000       6.57200000      -1.00000000      -0.00000005
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4053213218809169 free_energy=-1.4053213218809169 dipole="-8.210025269248469e-12 -1.1187230213176962e-06 -2.23415083019202e-06" magmom=-1.2028180708478125e-15 pbc="T T T"
Li       5.32128000       6.57200000       6.57200000       1.00000000       0.00000003
Li       7.82272000       6.57200000       6.57200000      -1.00000000      -0.00000003
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2555246043321622 free_energy=-1.2555246043321622 dipole="-8.461945325357008e-13 -9.995105388294448e-07 -1.9976933539714044e-06" magmom=2.6401419069424035e-15 pbc="T T T"
Li       5.42840000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.71560000       6.57200000       6.57200000      -1.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9477545592643482 free_energy=-0.9477545592643482 dipole="3.2710491554323654e-14 -9.072785065072648e-07 -1.8093344430656248e-06" magmom=1.363936713244205e-15 pbc="T T T"
Li       5.53552000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.60848000       6.57200000       6.57200000      -1.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.41542922077279315 free_energy=-0.41542922077279315 dipole="1.1173484720071671e-14 -8.075296121605405e-07 -1.611234887748555e-06" magmom=1.3587885783321325e-15 pbc="T T T"
Li       5.64264000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.50136000       6.57200000       6.57200000      -1.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.41158025052409447 free_energy=0.41158025052409447 dipole="2.1131409530874246e-15 -6.285991023902302e-07 -1.2645873446424793e-06" magmom=2.1005757724885894e-15 pbc="T T T"
Li       5.74976000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.39424000       6.57200000       6.57200000      -1.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=1.590542485820565 free_energy=1.590542485820565 dipole="2.1164913198774055e-15 -8.61373055958627e-07 -1.669377340312413e-06" magmom=-7.38453956996464e-15 pbc="T T T"
Li       5.85688000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.28712000       6.57200000       6.57200000      -1.00000000      -0.00000000
2
Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.1981488504854023 free_energy=3.1981488504854023 dipole="-2.8771326186523785e-15 5.437149966544094e-06 1.0015078028229436e-05" magmom=9.015357741402896e-15 pbc="T T T"
Li       5.96400000       6.57200000       6.57200000       1.00000000       0.00000000
Li       7.18000000       6.57200000       6.57200000      -1.00000000      -0.00000000