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{
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"results": [
{
"id": "mp-849778",
"created_at": "2022-09-04T14:47:45.962318Z",
"structure_string": "Li6 Mn3 Nb1 P6 O24\n1.0\n8.869104 -0.280689 -0.075944\n4.464555 7.565462 -0.131511\n4.561461 2.438877 7.176557\nLi Mn Nb P O\n6 3 1 6 24\ndirect\n0.033822 0.026293 0.009989 Li\n0.730540 0.163286 0.353218 Li\n0.471309 0.502096 0.490103 Li\n0.311877 0.837109 0.643928 Li\n0.643579 0.311473 0.834617 Li\n0.840954 0.644128 0.306296 Li\n0.150123 0.146522 0.145848 Mn\n0.349143 0.364373 0.349675 Mn\n0.654625 0.657470 0.652644 Mn\n0.850133 0.846969 0.853389 Nb\n0.054993 0.754669 0.434423 P\n0.444033 0.050934 0.753566 P\n0.747233 0.437738 0.048879 P\n0.246296 0.540397 0.953235 P\n0.550275 0.957156 0.254333 P\n0.952619 0.248599 0.534875 P\n0.125123 0.264105 0.513478 O\n0.269291 0.532514 0.115573 O\n0.065983 0.927127 0.257924 O\n0.558324 0.110249 0.284635 O\n0.236891 0.606796 0.438112 O\n0.973140 0.820607 0.606899 O\n0.260862 0.083411 0.913424 O\n0.475787 0.223379 0.589230 O\n0.599740 0.439887 0.239047 O\n0.184076 0.384168 0.995788 O\n0.094156 0.734470 0.896752 O\n0.388711 0.011466 0.202266 O\n0.608246 0.966953 0.828038 O\n0.899239 0.252330 0.073582 O\n0.820879 0.603510 0.975521 O\n0.414632 0.550744 0.771043 O\n0.559504 0.773018 0.418615 O\n0.741386 0.899887 0.093469 O\n0.972440 0.199135 0.378595 O\n0.777771 0.417545 0.553602 O\n0.455213 0.902380 0.699976 O\n0.898102 0.093926 0.730381 O\n0.680674 0.467920 0.903341 O\n0.908275 0.694259 0.452692 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"P",
"O"
],
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"density": 2.9138255671880984,
"density_atomic": 0.080752761075069,
"volume": 495.33910008123917,
"volume_molar": 7.457504461552374,
"formula_full": "Li6 Mn3 Nb1 P6 O24",
"formula_reduced": "Li6Mn3Nb(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -305.38908472,
"energy_per_atom": -7.634727118000001,
"energy_above_hull": null,
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"energy_uncorrected": -283.89708472,
"band_gap": 0.7646,
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"total_magnetization": 13.9997372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.770000Z",
"spacegroup": 1
},
{
"id": "mp-849779",
"created_at": "2022-09-04T14:44:24.385899Z",
"structure_string": "Li4 Si24 Bi4 O56\n1.0\n-3.829527 7.799788 9.869257\n3.829527 -7.799788 9.869257\n3.829527 7.799788 -9.869257\nLi Si Bi O\n4 24 4 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.367581 0.675710 0.043291 Si\n0.132419 0.175710 0.308129 Si\n0.833754 0.239101 0.072855 Si\n0.925169 0.110298 0.332411 Si\n0.574831 0.907242 0.185129 Si\n0.277887 0.610298 0.185129 Si\n0.222113 0.407242 0.332411 Si\n0.333754 0.260899 0.594653 Si\n0.769847 0.002279 0.475961 Si\n0.026318 0.502279 0.232432 Si\n0.473682 0.706114 0.475961 Si\n0.730153 0.206114 0.232432 Si\n0.526318 0.293886 0.524039 Si\n0.230153 0.997721 0.524039 Si\n0.973682 0.497721 0.767568 Si\n0.269847 0.793886 0.767568 Si\n0.666246 0.739101 0.405347 Si\n0.425169 0.092758 0.814871 Si\n0.777887 0.592758 0.667589 Si\n0.074831 0.889702 0.667589 Si\n0.722113 0.389702 0.814871 Si\n0.166246 0.760899 0.927145 Si\n0.867581 0.824290 0.691871 Si\n0.632419 0.324290 0.956709 Si\n0.965505 0.750000 0.215505 Bi\n0.465505 0.250000 0.215505 Bi\n0.534495 0.750000 0.784495 Bi\n0.034495 0.250000 0.784495 Bi\n0.486954 0.814592 0.173130 O\n0.358538 0.686176 0.173130 O\n0.270528 0.754840 0.025368 O\n0.418409 0.227414 0.018968 O\n0.791554 0.600559 0.018968 O\n0.136321 0.964133 0.100454 O\n0.918409 0.899441 0.190995 O\n0.291554 0.272586 0.190995 O\n0.439769 0.220392 0.532119 O\n0.311727 0.092351 0.532119 O\n0.114431 0.055292 0.539518 O\n0.484225 0.425086 0.539518 O\n0.013046 0.186176 0.327638 O\n0.141462 0.314592 0.327638 O\n0.229472 0.254840 0.484312 O\n0.984225 0.444708 0.059139 O\n0.614431 0.074914 0.059139 O\n0.803300 0.114379 0.257012 O\n0.696700 0.953712 0.311079 O\n0.357367 0.614379 0.311079 O\n0.142633 0.453712 0.257012 O\n0.811727 0.279608 0.219377 O\n0.939769 0.407649 0.219377 O\n0.540861 0.104778 0.309138 O\n0.204360 0.768277 0.309138 O\n0.959139 0.268277 0.563917 O\n0.295640 0.604778 0.563917 O\n0.363679 0.464133 0.827812 O\n0.636321 0.535867 0.172188 O\n0.704360 0.395222 0.436083 O\n0.459139 0.895222 0.690862 O\n0.795640 0.231723 0.690862 O\n0.040861 0.731723 0.436083 O\n0.188273 0.720392 0.780623 O\n0.060231 0.592351 0.780623 O\n0.303300 0.046288 0.688921 O\n0.857367 0.546288 0.742988 O\n0.642633 0.385621 0.688921 O\n0.196700 0.885621 0.742988 O\n0.015775 0.555292 0.940861 O\n0.385569 0.925086 0.940861 O\n0.770528 0.745160 0.515688 O\n0.858538 0.685408 0.672362 O\n0.986954 0.813824 0.672362 O\n0.885569 0.944708 0.460482 O\n0.515775 0.574914 0.460482 O\n0.560231 0.779608 0.467881 O\n0.688273 0.907649 0.467881 O\n0.708446 0.727414 0.809005 O\n0.081591 0.100559 0.809005 O\n0.863679 0.035867 0.899546 O\n0.581591 0.772586 0.981032 O\n0.208446 0.399441 0.981032 O\n0.729472 0.245160 0.974632 O\n0.513046 0.185408 0.826870 O\n0.641462 0.313824 0.826870 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 3.427239615614661,
"density_atomic": 0.0746294580759978,
"volume": 1179.1590381158403,
"volume_molar": 8.06938830222704,
"formula_full": "Li4 Si24 Bi4 O56",
"formula_reduced": "LiSi6BiO14",
"formula_anonymous": "ABC6D14",
"energy": -695.62833409,
"energy_per_atom": -7.904867432840908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -657.15633409,
"band_gap": 3.9631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.972000Z",
"spacegroup": 72
},
{
"id": "mp-849780",
"created_at": "2022-09-04T14:45:21.268413Z",
"structure_string": "La6 H30 I20 O74\n1.0\n6.211387 -10.904200 0.000000\n6.211387 10.904200 0.000000\n0.000000 0.000000 13.299891\nLa H I O\n6 30 20 74\ndirect\n0.990606 0.990606 0.000000 La\n0.038328 0.514329 0.162963 La\n0.538328 0.014329 0.337037 La\n0.490606 0.490606 0.500000 La\n0.014329 0.538328 0.662963 La\n0.514329 0.038328 0.837037 La\n0.712134 0.712134 0.000000 H\n0.571074 0.634405 0.068741 H\n0.265341 0.028360 0.047289 H\n0.364513 0.337640 0.107876 H\n0.267070 0.452028 0.120254 H\n0.241208 0.505367 0.023608 H\n0.226507 0.076917 0.143360 H\n0.425192 0.450948 0.178325 H\n0.925192 0.950948 0.321675 H\n0.726507 0.576917 0.356640 H\n0.741208 0.005367 0.476392 H\n0.767070 0.952028 0.379746 H\n0.864513 0.837640 0.392124 H\n0.765341 0.528360 0.452711 H\n0.071074 0.134405 0.431259 H\n0.212134 0.212134 0.500000 H\n0.134405 0.071074 0.568741 H\n0.528360 0.765341 0.547289 H\n0.837640 0.864513 0.607876 H\n0.952028 0.767070 0.620254 H\n0.005367 0.741208 0.523608 H\n0.576917 0.726507 0.643360 H\n0.950948 0.925192 0.678325 H\n0.450948 0.425192 0.821675 H\n0.076917 0.226507 0.856640 H\n0.505367 0.241208 0.976392 H\n0.452028 0.267070 0.879746 H\n0.337640 0.364513 0.892124 H\n0.028360 0.265341 0.952711 H\n0.634405 0.571074 0.931259 H\n0.369622 0.845809 0.079498 I\n0.728901 0.082911 0.087026 I\n0.838454 0.659872 0.120927 I\n0.651785 0.340097 0.192632 I\n0.082644 0.233590 0.247977 I\n0.582644 0.733590 0.252023 I\n0.151785 0.840097 0.307368 I\n0.338454 0.159872 0.379073 I\n0.228901 0.582911 0.412974 I\n0.869622 0.345809 0.420502 I\n0.345809 0.869622 0.579498 I\n0.582911 0.228901 0.587026 I\n0.159872 0.338454 0.620927 I\n0.840097 0.151785 0.692632 I\n0.733590 0.582644 0.747977 I\n0.233590 0.082644 0.752023 I\n0.340097 0.651785 0.807368 I\n0.659872 0.838454 0.879073 I\n0.082911 0.728901 0.912974 I\n0.845809 0.369622 0.920502 I\n0.633343 0.633343 0.000000 O\n0.941177 0.345697 0.012336 O\n0.581818 0.993973 0.016452 O\n0.802080 0.002696 0.029191 O\n0.208471 0.476869 0.091644 O\n0.208728 0.056004 0.071179 O\n0.204361 0.724383 0.090413 O\n0.793066 0.428467 0.112121 O\n0.856246 0.815408 0.118995 O\n0.538417 0.327756 0.102360 O\n0.509109 0.643773 0.135144 O\n0.030925 0.107611 0.158552 O\n0.344502 0.384581 0.155262 O\n0.976719 0.683580 0.188004 O\n0.639737 0.186832 0.183240 O\n0.673782 0.990665 0.202733 O\n0.966325 0.275904 0.221466 O\n0.722078 0.594785 0.221564 O\n0.383705 0.934914 0.193322 O\n0.883705 0.434914 0.306678 O\n0.222078 0.094785 0.278436 O\n0.466325 0.775904 0.278534 O\n0.173782 0.490665 0.297267 O\n0.139737 0.686832 0.316760 O\n0.476719 0.183580 0.311996 O\n0.844502 0.884581 0.344738 O\n0.530925 0.607611 0.341448 O\n0.009109 0.143773 0.364856 O\n0.038417 0.827756 0.397640 O\n0.356246 0.315408 0.381005 O\n0.293066 0.928467 0.387879 O\n0.704361 0.224383 0.409587 O\n0.708728 0.556004 0.428821 O\n0.708471 0.976869 0.408356 O\n0.302080 0.502696 0.470809 O\n0.081818 0.493973 0.483548 O\n0.441177 0.845697 0.487664 O\n0.133343 0.133343 0.500000 O\n0.845697 0.441177 0.512336 O\n0.493973 0.081818 0.516452 O\n0.502696 0.302080 0.529191 O\n0.976869 0.708471 0.591644 O\n0.556004 0.708728 0.571179 O\n0.224383 0.704361 0.590413 O\n0.928467 0.293066 0.612121 O\n0.315408 0.356246 0.618995 O\n0.827756 0.038417 0.602360 O\n0.143773 0.009109 0.635144 O\n0.607611 0.530925 0.658552 O\n0.884581 0.844502 0.655262 O\n0.183580 0.476719 0.688004 O\n0.686832 0.139737 0.683240 O\n0.490665 0.173782 0.702733 O\n0.775904 0.466325 0.721466 O\n0.094785 0.222078 0.721564 O\n0.434914 0.883705 0.693322 O\n0.934914 0.383705 0.806678 O\n0.594785 0.722078 0.778436 O\n0.275904 0.966325 0.778534 O\n0.990665 0.673782 0.797267 O\n0.186832 0.639737 0.816760 O\n0.683580 0.976719 0.811996 O\n0.384581 0.344502 0.844738 O\n0.107611 0.030925 0.841448 O\n0.643773 0.509109 0.864856 O\n0.327756 0.538417 0.897640 O\n0.815408 0.856246 0.881005 O\n0.428467 0.793066 0.887879 O\n0.724383 0.204361 0.909587 O\n0.056004 0.208728 0.928821 O\n0.476869 0.208471 0.908356 O\n0.002696 0.802080 0.970809 O\n0.993973 0.581818 0.983548 O\n0.345697 0.941177 0.987664 O\n",
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"elements": [
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"H",
"I",
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],
"chemical_system": "H-I-La-O",
"density": 4.226645066999031,
"density_atomic": 0.07215773254156099,
"volume": 1801.6087177507047,
"volume_molar": 8.345800994413734,
"formula_full": "La6 H30 I20 O74",
"formula_reduced": "La3H15I10O37",
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"energy": -704.0963360999999,
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"energy_uncorrected": -653.2583361,
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"updated_at": "2021-11-28T01:37:01.111000Z",
"spacegroup": 41
},
{
"id": "mp-849781",
"created_at": "2022-09-04T14:39:29.326146Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.368105 0.000000 0.000000\n0.000000 7.887216 0.000000\n0.000000 2.200158 8.207366\nLi Co Si O\n4 4 4 16\ndirect\n0.344912 0.131408 0.203290 Li\n0.832571 0.634444 0.392319 Li\n0.655088 0.131408 0.703290 Li\n0.167429 0.634444 0.892319 Li\n0.855184 0.031687 0.067883 Co\n0.329788 0.509524 0.273400 Co\n0.144816 0.031687 0.567883 Co\n0.670212 0.509524 0.773400 Co\n0.665516 0.746330 0.018853 Si\n0.829861 0.262345 0.320744 Si\n0.334484 0.746330 0.518853 Si\n0.170139 0.262345 0.820744 Si\n0.167623 0.117136 0.002004 O\n0.382763 0.666370 0.070968 O\n0.706987 0.171426 0.184570 O\n0.125080 0.315348 0.277339 O\n0.815300 0.785519 0.175764 O\n0.659081 0.430730 0.333422 O\n0.832377 0.117136 0.502004 O\n0.192569 0.609429 0.431092 O\n0.321378 0.949500 0.402154 O\n0.617237 0.666370 0.570968 O\n0.293013 0.171426 0.684570 O\n0.874920 0.315348 0.777339 O\n0.184700 0.785519 0.675764 O\n0.340919 0.430730 0.833422 O\n0.807431 0.609429 0.931092 O\n0.678622 0.949500 0.902154 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.019258093872197,
"density_atomic": 0.08057670313261428,
"volume": 347.49498194183,
"volume_molar": 7.473798909454852,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -201.27575325,
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"updated_at": "2021-11-28T01:34:28.848000Z",
"spacegroup": 7
},
{
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{
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}