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Running
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 | |