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File size: 9,116 Bytes
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2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.190575209172688 free_energy=-4.190575209172688 dipole="-4.943167499937188e-15 -1.3699213218327494e-08 -2.9560398756539106e-08" magmom=8.034833265551152e-16 pbc="T T T"
O 2.32500000 4.65000000 4.65000000 4.00000000 1.11313985
O 6.97500000 4.65000000 4.65000000 -4.00000000 -1.11313985
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.1919324656477635 free_energy=-4.1919324656477635 dipole="1.8394559327608596e-14 -9.729319871785513e-08 -3.4990407647571957e-06" magmom=-6.0857459776857904e-15 pbc="T T T"
O 2.43216667 4.65000000 4.65000000 1.11336163 1.11346706
O 6.86783333 4.65000000 4.65000000 -1.11336163 -1.11346706
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.192306478900864 free_energy=-4.192306478900864 dipole="-2.6176639957520734e-14 -1.1395213470095605e-07 -2.158778930545328e-06" magmom=-6.602870736103395e-16 pbc="T T T"
O 2.53933333 4.65000000 4.65000000 1.11344316 1.11344232
O 6.76066667 4.65000000 4.65000000 -1.11344316 -1.11344232
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.193106424472508 free_energy=-4.193106424472508 dipole="-1.79880896243432e-14 -1.1891485359820349e-07 -1.0791132266300896e-07" magmom=-2.4072304297223992e-15 pbc="T T T"
O 2.64650000 4.65000000 4.65000000 1.11333599 1.11340753
O 6.65350000 4.65000000 4.65000000 -1.11333599 -1.11340753
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.19453635171084 free_energy=-4.19453635171084 dipole="8.463565224764978e-15 -8.265974502978243e-08 -4.0534046304547396e-07" magmom=-2.7042277763015406e-15 pbc="T T T"
O 2.75366667 4.65000000 4.65000000 1.11312053 1.11316797
O 6.54633333 4.65000000 4.65000000 -1.11312053 -1.11316797
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.197150847922159 free_energy=-4.197150847922159 dipole="-1.512271679974992e-14 -4.290941143692068e-08 -6.969238152821589e-07" magmom=8.611635504240427e-15 pbc="T T T"
O 2.86083333 4.65000000 4.65000000 1.11268277 1.11265010
O 6.43916667 4.65000000 4.65000000 -1.11268277 -1.11265010
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.201846832361443 free_energy=-4.201846832361443 dipole="2.089732756465084e-14 -1.1997761473262817e-07 -7.383234101795234e-07" magmom=-4.776217832082541e-15 pbc="T T T"
O 2.96800000 4.65000000 4.65000000 1.11180586 1.11184150
O 6.33200000 4.65000000 4.65000000 -1.11180586 -1.11184150
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.210422906008035 free_energy=-4.210422906008035 dipole="9.658371738338094e-15 -7.88848442256856e-08 -6.336018646351155e-07" magmom=-1.0320405055216911e-14 pbc="T T T"
O 3.07516667 4.65000000 4.65000000 1.10999896 1.11006185
O 6.22483333 4.65000000 4.65000000 -1.10999896 -1.11006185
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.226409969446736 free_energy=-4.226409969446736 dipole="1.6564510351839193e-14 -1.2198580322291892e-07 -6.947823098383507e-07" magmom=4.590051696341012e-15 pbc="T T T"
O 3.18233333 4.65000000 4.65000000 1.10624138 1.10619269
O 6.11766667 4.65000000 4.65000000 -1.10624138 -1.10619269
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.2576176019653165 free_energy=-4.2576176019653165 dipole="1.864216296215935e-15 -1.0426949040402757e-07 -6.829697827422912e-07" magmom=-6.032854534863082e-15 pbc="T T T"
O 3.28950000 4.65000000 4.65000000 1.09830449 1.09843876
O 6.01050000 4.65000000 4.65000000 -1.09830449 -1.09843876
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.321056017298586 free_energy=-4.321056017298586 dipole="-1.3672037505716451e-14 -8.372114145256369e-08 -6.873861842714499e-07" magmom=9.02253499075841e-15 pbc="T T T"
O 3.39666667 4.65000000 4.65000000 1.08113508 1.08096944
O 5.90333333 4.65000000 4.65000000 -1.08113508 -1.08096944
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.454208197431711 free_energy=-4.454208197431711 dipole="4.2702341460656965e-14 -1.0590953286976364e-07 -6.680277207138325e-07" magmom=-2.34874843889365e-15 pbc="T T T"
O 3.50383333 4.65000000 4.65000000 1.04259153 1.04250861
O 5.79616667 4.65000000 4.65000000 -1.04259153 -1.04250861
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.741130423626738 free_energy=-4.741130423626738 dipole="-7.180729925269118e-14 -5.857931732211695e-08 -4.974172404623529e-07" magmom=7.284426969496724e-15 pbc="T T T"
O 3.61100000 4.65000000 4.65000000 0.95411089 0.95373081
O 5.68900000 4.65000000 4.65000000 -0.95411089 -0.95373081
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.346019328319014 free_energy=-5.346019328319014 dipole="-2.0367266505411435e-10 -8.404763489741507e-08 -5.786029717504297e-07" magmom=-4.448630417139653e-16 pbc="T T T"
O 3.71816667 4.65000000 4.65000000 0.76117366 0.76098111
O 5.58183333 4.65000000 4.65000000 -0.76117366 -0.76098111
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.644209092778335 free_energy=-7.644209092778335 dipole="-0.00022685632833940227 -1.5984577076475365e-07 -3.243492907529296e-07" magmom=-2.000001532226323 pbc="T T T"
O 3.82533333 4.65000000 4.65000000 -0.00294856 -0.61942157
O 5.47466667 4.65000000 4.65000000 0.00294049 -0.61851003
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.398871268311531 free_energy=-9.398871268311531 dipole="-1.808747319838028e-14 -1.962686069650163e-07 -3.996965383942162e-07" magmom=-1.9999903995614954 pbc="T T T"
O 3.93250000 4.65000000 4.65000000 -0.62625485 -0.62609573
O 5.36750000 4.65000000 4.65000000 -0.62595931 -0.62609573
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-10.445829481435247 free_energy=-10.445829481435247 dipole="-4.136753058569255e-15 -1.207098116541677e-07 -2.4591154226482225e-07" magmom=-1.9999587628240216 pbc="T T T"
O 4.03966667 4.65000000 4.65000000 -0.62461449 -0.62445767
O 5.26033333 4.65000000 4.65000000 -0.62461449 -0.62445767
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.622610484309528 free_energy=-7.622610484309528 dipole="3.431415548217376e-15 -1.7072633086442033e-07 -3.4203105163633424e-07" magmom=-2.000003524087561 pbc="T T T"
O 4.14683333 4.65000000 4.65000000 -0.59519079 -0.59511696
O 5.15316667 4.65000000 4.65000000 -0.59519079 -0.59511696
2
Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=11.839851454597081 free_energy=11.839851454597081 dipole="-6.3440339181589895e-15 -2.751985315072893e-07 -5.452583991000502e-07" magmom=-2.000000013975675 pbc="T T T"
O 4.25400000 4.65000000 4.65000000 -0.49455275 -0.49454997
O 5.04600000 4.65000000 4.65000000 -0.49455275 -0.49454997
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