Spaces:
Running
Running
File size: 13,255 Bytes
d7d26c2 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 |
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.4888106303706702 free_energy=-0.4888106303706702 dipole="8.882331089517713e-14 -4.4565671818816963e-07 -8.016222101923994e-07" magmom=7.7479272197533e-15 pbc="T T T"
Na 3.87500000 7.75000000 7.75000000 1.00000000 0.11324637
Na 11.62500000 7.75000000 7.75000000 -1.00000000 -0.11324637
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.48916587298617914 free_energy=-0.48916587298617914 dipole="-4.74309624968242e-13 -2.6084942230083485e-07 -5.244970513795344e-07" magmom=6.111921984115528e-16 pbc="T T T"
Na 3.98162963 7.75000000 7.75000000 1.00000000 0.11316814
Na 11.51837037 7.75000000 7.75000000 -1.00000000 -0.11316814
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.4901254038641464 free_energy=-0.4901254038641464 dipole="-2.825247726810765e-11 9.392725949387072e-07 -1.4532376864160427e-06" magmom=-9.899765992983447e-16 pbc="T T T"
Na 4.08825926 7.75000000 7.75000000 1.00000000 0.11302557
Na 11.41174074 7.75000000 7.75000000 -1.00000000 -0.11302557
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49187669630609454 free_energy=-0.49187669630609454 dipole="4.441165670518988e-11 -3.544083203934065e-07 -5.009016822889988e-07" magmom=-7.893136590503682e-15 pbc="T T T"
Na 4.19488889 7.75000000 7.75000000 1.00000000 0.11277070
Na 11.30511111 7.75000000 7.75000000 -1.00000000 -0.11277070
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49465685168909396 free_energy=-0.49465685168909396 dipole="7.616524965486298e-11 -7.317578510823366e-07 -3.0922498006325044e-08" magmom=3.484620248942088e-15 pbc="T T T"
Na 4.30151852 7.75000000 7.75000000 1.00000000 0.11235210
Na 11.19848148 7.75000000 7.75000000 -1.00000000 -0.11235210
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49886012337071006 free_energy=-0.49886012337071006 dipole="4.831187996478494e-12 -5.989976075314612e-07 -2.764649590126544e-07" magmom=-3.1630631454536005e-15 pbc="T T T"
Na 4.40814815 7.75000000 7.75000000 1.00000000 0.11171960
Na 11.09185185 7.75000000 7.75000000 -1.00000000 -0.11171960
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5049967273275117 free_energy=-0.5049967273275117 dipole="-1.854151853655221e-13 -3.761791352516051e-07 -4.29832152220405e-07" magmom=-1.8190173632803035e-15 pbc="T T T"
Na 4.51477778 7.75000000 7.75000000 1.00000000 0.11073319
Na 10.98522222 7.75000000 7.75000000 -1.00000000 -0.11073319
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5137656157857964 free_energy=-0.5137656157857964 dipole="1.0495121440557384e-12 -2.694662718184084e-07 -4.934613256466287e-07" magmom=-5.7139982860942515e-15 pbc="T T T"
Na 4.62140741 7.75000000 7.75000000 1.00000000 0.10934857
Na 10.87859259 7.75000000 7.75000000 -1.00000000 -0.10934857
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5260076430413358 free_energy=-0.5260076430413358 dipole="1.199653133978826e-12 -2.436149528760818e-07 -4.6511882667370634e-07" magmom=-2.1430693388235028e-15 pbc="T T T"
Na 4.72803704 7.75000000 7.75000000 1.00000000 0.10739532
Na 10.77196296 7.75000000 7.75000000 -1.00000000 -0.10739532
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5426905346206327 free_energy=-0.5426905346206327 dipole="3.154366576163851e-14 -2.7202772168438094e-07 -5.404002179839456e-07" magmom=-6.473821433826087e-15 pbc="T T T"
Na 4.83466667 7.75000000 7.75000000 1.00000000 0.10462070
Na 10.66533333 7.75000000 7.75000000 -1.00000000 -0.10462070
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5648575799851272 free_energy=-0.5648575799851272 dipole="8.791598109612556e-15 -2.6937355586721707e-07 -5.527403650284198e-07" magmom=-3.2235861843245646e-15 pbc="T T T"
Na 4.94129630 7.75000000 7.75000000 1.00000000 0.10109609
Na 10.55870370 7.75000000 7.75000000 -1.00000000 -0.10109609
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5935620007328795 free_energy=-0.5935620007328795 dipole="-3.0298599165257027e-14 -2.7300877215559437e-07 -5.353582497041569e-07" magmom=7.54766078289704e-15 pbc="T T T"
Na 5.04792593 7.75000000 7.75000000 1.00000000 0.09672462
Na 10.45207407 7.75000000 7.75000000 -1.00000000 -0.09672462
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6300134659817479 free_energy=-0.6300134659817479 dipole="-1.9278918791551833e-14 -2.8199216641396784e-07 -5.604598036622048e-07" magmom=-1.5123727260237656e-15 pbc="T T T"
Na 5.15455556 7.75000000 7.75000000 1.00000000 0.08954478
Na 10.34544444 7.75000000 7.75000000 -1.00000000 -0.08954478
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6750012887101381 free_energy=-0.6750012887101381 dipole="-9.794089534036129e-15 -2.651154164118831e-07 -5.212237406184888e-07" magmom=-6.939908633313178e-15 pbc="T T T"
Na 5.26118519 7.75000000 7.75000000 1.00000000 0.08192953
Na 10.23881481 7.75000000 7.75000000 -1.00000000 -0.08192953
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7292560371485175 free_energy=-0.7292560371485175 dipole="-8.483646678398378e-17 -2.948252153630347e-07 -6.016165879278689e-07" magmom=7.306361550179049e-15 pbc="T T T"
Na 5.36781481 7.75000000 7.75000000 1.00000000 0.07248803
Na 10.13218519 7.75000000 7.75000000 -1.00000000 -0.07248803
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7931007932944741 free_energy=-0.7931007932944741 dipole="4.543887583098159e-14 -3.200424420744318e-07 -5.980635930212991e-07" magmom=3.4633960464803797e-16 pbc="T T T"
Na 5.47444444 7.75000000 7.75000000 1.00000000 0.06045090
Na 10.02555556 7.75000000 7.75000000 -1.00000000 -0.06045090
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8663502541344785 free_energy=-0.8663502541344785 dipole="-8.055990480177161e-14 -3.201341071854488e-07 -6.345557702095693e-07" magmom=-1.3178321856634648e-14 pbc="T T T"
Na 5.58107407 7.75000000 7.75000000 1.00000000 0.04469520
Na 9.91892593 7.75000000 7.75000000 -1.00000000 -0.04469520
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9480668170015264 free_energy=-0.9480668170015264 dipole="4.582646728056041e-16 -3.3147870047655397e-07 -6.41752055204479e-07" magmom=-4.32851773435454e-15 pbc="T T T"
Na 5.68770370 7.75000000 7.75000000 1.00000000 0.01658077
Na 9.81229630 7.75000000 7.75000000 -1.00000000 -0.01658077
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0332651332899607 free_energy=-1.0332651332899607 dipole="-5.179258896563373e-13 -3.0524964131875886e-07 -6.324667814182675e-07" magmom=-1.51470066848295e-15 pbc="T T T"
Na 5.79433333 7.75000000 7.75000000 1.00000000 0.00114965
Na 9.70566667 7.75000000 7.75000000 -1.00000000 -0.00114965
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.113512880366007 free_energy=-1.113512880366007 dipole="-4.367839743897542e-15 -2.9061647098979114e-07 -5.719326149143095e-07" magmom=-6.12266780547702e-15 pbc="T T T"
Na 5.90096296 7.75000000 7.75000000 1.00000000 0.00005072
Na 9.59903704 7.75000000 7.75000000 -1.00000000 -0.00005072
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1824490548855628 free_energy=-1.1824490548855628 dipole="-1.9045937205481792e-15 -2.6760798956930303e-07 -5.461994693632563e-07" magmom=-7.980025562905617e-16 pbc="T T T"
Na 6.00759259 7.75000000 7.75000000 1.00000000 0.00000047
Na 9.49240741 7.75000000 7.75000000 -1.00000000 -0.00000047
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2310416843016436 free_energy=-1.2310416843016436 dipole="-5.465366415846284e-15 -2.4004551591517486e-07 -4.785582220065769e-07" magmom=2.929465232662049e-15 pbc="T T T"
Na 6.11422222 7.75000000 7.75000000 1.00000000 -0.00000002
Na 9.38577778 7.75000000 7.75000000 -1.00000000 0.00000002
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2467320617307576 free_energy=-1.2467320617307576 dipole="4.230901323945163e-14 -2.0920797959782871e-07 -4.390028795648952e-07" magmom=9.886389593720356e-16 pbc="T T T"
Na 6.22085185 7.75000000 7.75000000 -1.00000000 -0.00002958
Na 9.27914815 7.75000000 7.75000000 1.00000000 0.00002958
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.212468811528705 free_energy=-1.212468811528705 dipole="-1.2716063843786242e-14 -1.980431117289339e-07 -3.955074418244728e-07" magmom=4.045770993806715e-15 pbc="T T T"
Na 6.32748148 7.75000000 7.75000000 -1.00000000 0.00000019
Na 9.17251852 7.75000000 7.75000000 1.00000000 -0.00000019
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1058608775701928 free_energy=-1.1058608775701928 dipole="-1.2017125861551748e-14 -1.9166836371636884e-07 -3.7788832861007964e-07" magmom=-7.814119953139253e-15 pbc="T T T"
Na 6.43411111 7.75000000 7.75000000 1.00000000 -0.00007983
Na 9.06588889 7.75000000 7.75000000 -1.00000000 0.00007983
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8981644564147473 free_energy=-0.8981644564147473 dipole="-6.944999248623826e-14 -1.5832228521848752e-07 -2.902502489726918e-07" magmom=4.1056000617872964e-15 pbc="T T T"
Na 6.54074074 7.75000000 7.75000000 -1.00000000 -0.00008731
Na 8.95925926 7.75000000 7.75000000 1.00000000 0.00008731
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5511232983961727 free_energy=-0.5511232983961727 dipole="7.964057874054144e-14 -1.4274673955777734e-07 -2.8746419077603704e-07" magmom=3.276694551925959e-15 pbc="T T T"
Na 6.64737037 7.75000000 7.75000000 -1.00000000 -0.00000094
Na 8.85262963 7.75000000 7.75000000 1.00000000 0.00000094
2
Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.003115889856241438 free_energy=-0.003115889856241438 dipole="-2.854608150879808e-14 -1.2426868917210494e-07 -2.447968306688891e-07" magmom=-2.039435518727498e-15 pbc="T T T"
Na 6.75400000 7.75000000 7.75000000 -1.00000000 -0.00000003
Na 8.74600000 7.75000000 7.75000000 1.00000000 0.00000003
|