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{
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"nsites": 144,
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"elements": [
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"P",
"C",
"S",
"O"
],
"chemical_system": "C-Mo-O-P-S",
"density": 1.9783922657948403,
"density_atomic": 0.04702126009770636,
"volume": 3062.444513413288,
"volume_molar": 12.807272173239255,
"formula_full": "Mo8 P32 C40 S24 O40",
"formula_reduced": "MoP4C5S3O5",
"formula_anonymous": "AB3C4D5E5",
"energy": -1020.12312666,
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"energy_uncorrected": -954.95512666,
"band_gap": 2.1921,
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"total_magnetization": 0.0018334,
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"updated_at": "2021-11-28T01:35:08.734000Z",
"spacegroup": 14
},
{
"id": "mp-1201366",
"created_at": "2022-09-04T14:45:05.529122Z",
"structure_string": "Na16 Sr4 Si32 O92\n1.0\n0.000000 7.107084 0.000000\n0.018141 0.000000 13.617714\n22.348057 0.000000 -0.985637\nNa Sr Si O\n16 4 32 92\ndirect\n0.230091 0.986301 0.996886 Na\n0.230091 0.513699 0.003114 Na\n0.769909 0.013699 0.003114 Na\n0.769909 0.486301 0.996886 Na\n0.473141 0.750000 -0.000000 Na\n0.526859 0.250000 -0.000000 Na\n0.772294 0.501332 0.490133 Na\n0.772294 0.998668 0.509867 Na\n0.227706 0.498668 0.509867 Na\n0.227706 0.001332 0.490133 Na\n0.487040 0.750000 0.500000 Na\n0.512960 0.250000 0.500000 Na\n0.751947 0.995838 0.252249 Na\n0.751947 0.504162 0.747751 Na\n0.248053 0.004162 0.747751 Na\n0.248053 0.495838 0.252249 Na\n0.974838 0.750000 -0.000000 Sr\n0.025162 0.250000 -0.000000 Sr\n0.992121 0.750000 0.500000 Sr\n0.007879 0.250000 0.500000 Sr\n0.984998 0.780487 0.182607 Si\n0.984998 0.719513 0.817393 Si\n0.015002 0.219513 0.817393 Si\n0.015002 0.280487 0.182607 Si\n0.006458 0.525468 0.372854 Si\n0.006458 0.974532 0.627146 Si\n0.993542 0.474532 0.627146 Si\n0.993542 0.025468 0.372854 Si\n0.285144 0.352833 0.387479 Si\n0.285144 0.147167 0.612521 Si\n0.714856 0.647167 0.612521 Si\n0.714856 0.852833 0.387479 Si\n0.710780 0.640188 0.111184 Si\n0.710780 0.859812 0.888816 Si\n0.289220 0.359812 0.888816 Si\n0.289220 0.140188 0.111184 Si\n0.716050 0.357760 0.377648 Si\n0.716050 0.142240 0.622352 Si\n0.283950 0.642240 0.622352 Si\n0.283950 0.857760 0.377648 Si\n0.282269 0.654052 0.123495 Si\n0.282269 0.845948 0.876505 Si\n0.717731 0.345948 0.876505 Si\n0.717731 0.154052 0.123495 Si\n0.985685 0.720322 0.315082 Si\n0.985685 0.779678 0.684918 Si\n0.014315 0.279678 0.684918 Si\n0.014315 0.220322 0.315082 Si\n0.992010 0.977507 0.128005 Si\n0.992010 0.522493 0.871995 Si\n0.007990 0.022493 0.871995 Si\n0.007990 0.477507 0.128005 Si\n0.839345 0.737370 0.131682 O\n0.839345 0.762630 0.868318 O\n0.160655 0.262630 0.868318 O\n0.160655 0.237370 0.131682 O\n0.918371 0.745529 0.247899 O\n0.918371 0.754471 0.752101 O\n0.081629 0.254471 0.752101 O\n0.081629 0.245529 0.247899 O\n0.197819 0.744611 0.167085 O\n0.197819 0.755389 0.832915 O\n0.802181 0.255389 0.832915 O\n0.802181 0.244611 0.167085 O\n0.976862 0.900620 0.183865 O\n0.976862 0.599380 0.816135 O\n0.023138 0.099380 0.816135 O\n0.023138 0.400620 0.183865 O\n0.031716 0.577812 0.438196 O\n0.031716 0.922188 0.561804 O\n0.968284 0.422188 0.561804 O\n0.968284 0.077812 0.438196 O\n0.799814 0.469618 0.366141 O\n0.799814 0.030382 0.633859 O\n0.200186 0.530382 0.633859 O\n0.200186 0.969618 0.366141 O\n0.171545 0.443463 0.354725 O\n0.171545 0.056537 0.645275 O\n0.828455 0.556537 0.645275 O\n0.828455 0.943463 0.354725 O\n0.023024 0.601526 0.316934 O\n0.023024 0.898474 0.683066 O\n0.976976 0.398474 0.683066 O\n0.976976 0.101526 0.316934 O\n0.277854 0.353558 0.458791 O\n0.277854 0.146442 0.541209 O\n0.722146 0.646442 0.541209 O\n0.722146 0.853558 0.458791 O\n0.494751 0.357143 0.357296 O\n0.494751 0.142857 0.642704 O\n0.505249 0.642857 0.642704 O\n0.505249 0.857143 0.357296 O\n0.821932 0.750111 0.363222 O\n0.821932 0.749889 0.636778 O\n0.178068 0.249889 0.636778 O\n0.178068 0.250111 0.363222 O\n0.708204 0.642924 0.039202 O\n0.708204 0.857076 0.960798 O\n0.291796 0.357076 0.960798 O\n0.291796 0.142924 0.039202 O\n0.504688 0.648365 0.142980 O\n0.504688 0.851635 0.857020 O\n0.495312 0.351635 0.857020 O\n0.495312 0.148365 0.142980 O\n0.811950 0.541974 0.137434 O\n0.811950 0.958026 0.862566 O\n0.188050 0.458026 0.862566 O\n0.188050 0.041974 0.137434 O\n0.750699 0.333525 0.446554 O\n0.750699 0.166475 0.553446 O\n0.249301 0.666475 0.553446 O\n0.249301 0.833525 0.446554 O\n0.181096 0.778116 0.330734 O\n0.181096 0.721884 0.669266 O\n0.818904 0.221884 0.669266 O\n0.818904 0.278116 0.330734 O\n0.242048 0.667332 0.054021 O\n0.242048 0.832668 0.945979 O\n0.757952 0.332668 0.945979 O\n0.757952 0.167332 0.054021 O\n0.186192 0.551528 0.147955 O\n0.186192 0.948472 0.852045 O\n0.813808 0.448472 0.852045 O\n0.813808 0.051528 0.147955 O\n0.982985 0.925611 0.062521 O\n0.982985 0.574389 0.937479 O\n0.017015 0.074389 0.937479 O\n0.017015 0.425611 0.062521 O\n0.551593 0.906873 0.047849 O\n0.551593 0.593127 0.952151 O\n0.448407 0.093127 0.952151 O\n0.448407 0.406873 0.047849 O\n0.403317 0.596114 0.449342 O\n0.403317 0.903886 0.550658 O\n0.596683 0.403886 0.550658 O\n0.596683 0.096114 0.449342 O\n0.482759 0.922056 0.190273 O\n0.482759 0.577944 0.809727 O\n0.517241 0.077944 0.809727 O\n0.517241 0.422056 0.190273 O\n0.507437 0.605167 0.288935 O\n0.507437 0.894833 0.711065 O\n0.492563 0.394833 0.711065 O\n0.492563 0.105167 0.288935 O\n",
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"elements": [
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],
"chemical_system": "Na-O-Si-Sr",
"density": 2.3714045887641415,
"density_atomic": 0.06657352434994784,
"volume": 2163.0220332493604,
"volume_molar": 9.04584941056184,
"formula_full": "Na16 Sr4 Si32 O92",
"formula_reduced": "Na4SrSi8O23",
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"energy": -1018.5126295,
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"updated_at": "2021-11-28T01:36:48.002000Z",
"spacegroup": 13
},
{
"id": "mp-600217",
"created_at": "2022-09-04T14:46:21.866939Z",
"structure_string": "H80 C40 Se8 S16 Br8 N24\n1.0\n9.125855 0.000000 0.000000\n0.000000 11.990562 0.000000\n0.000000 0.000000 22.377422\nH C Se S Br N\n80 40 8 16 8 24\ndirect\n0.546117 0.144591 0.611046 H\n0.595409 0.470032 0.158205 H\n0.351452 0.484312 0.120233 H\n0.648548 0.515688 0.879767 H\n0.715539 0.517291 0.290252 H\n0.842626 0.859084 0.353835 H\n0.095409 0.029968 0.841795 H\n0.648548 0.984312 0.379767 H\n0.800679 0.291469 0.395926 H\n0.289818 0.271445 0.183143 H\n0.345974 0.435026 0.250834 H\n0.342626 0.859084 0.146165 H\n0.851452 0.015688 0.879767 H\n0.404591 0.970032 0.341795 H\n0.784461 0.017291 0.290252 H\n0.953883 0.855409 0.111046 H\n0.851452 0.484312 0.379767 H\n0.904591 0.970032 0.158205 H\n0.699321 0.791469 0.395926 H\n0.345974 0.064974 0.750834 H\n0.715539 0.982709 0.790252 H\n0.453883 0.644591 0.888954 H\n0.904591 0.529968 0.658205 H\n0.046117 0.144591 0.888954 H\n0.284461 0.482709 0.709748 H\n0.095409 0.470032 0.341795 H\n0.342626 0.640916 0.646165 H\n0.048805 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},
{
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"formula_full": "K16 Na16 Nb8 W24 O80",
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"updated_at": "2021-11-28T01:34:24.465000Z",
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},
{
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{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:21.468000Z",
"spacegroup": 61
},
{
"id": "mp-734828",
"created_at": "2022-09-04T14:46:10.619062Z",
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"formula_full": "Co4 H4 Ru12 C52 O52",
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{
"id": "mp-704436",
"created_at": "2022-09-04T14:45:22.703913Z",
"structure_string": "Mo12 P20 Pb12 O92\n1.0\n8.280609 0.000000 0.000000\n0.000000 14.577879 0.000000\n0.000000 0.000000 15.930837\nMo P Pb O\n12 20 12 92\ndirect\n0.943698 0.653196 0.750000 Mo\n0.443698 0.846804 0.250000 Mo\n0.504664 0.151756 0.416992 Mo\n0.995336 0.651756 0.083008 Mo\n0.504664 0.151756 0.083008 Mo\n0.056302 0.346804 0.250000 Mo\n0.556302 0.153196 0.750000 Mo\n0.495336 0.848244 0.583008 Mo\n0.995336 0.651756 0.416992 Mo\n0.004664 0.348244 0.583008 Mo\n0.004664 0.348244 0.916992 Mo\n0.495336 0.848244 0.916992 Mo\n0.714189 0.645172 0.927982 P\n0.820399 0.437688 0.405416 P\n0.179601 0.562312 0.594584 P\n0.285811 0.354828 0.072018 P\n0.214189 0.854828 0.072018 P\n0.785811 0.145172 0.927982 P\n0.679601 0.937688 0.405416 P\n0.798697 0.432994 0.750000 P\n0.785811 0.145172 0.572018 P\n0.179601 0.562312 0.905416 P\n0.679601 0.937688 0.094584 P\n0.714189 0.645172 0.572018 P\n0.298697 0.067006 0.250000 P\n0.701303 0.932994 0.750000 P\n0.285811 0.354828 0.427982 P\n0.214189 0.854828 0.427982 P\n0.320399 0.062312 0.905416 P\n0.201303 0.567006 0.250000 P\n0.320399 0.062312 0.594584 P\n0.820399 0.437688 0.094584 P\n0.956803 0.903422 0.915146 Pb\n0.545283 0.390247 0.250000 Pb\n0.454717 0.609753 0.750000 Pb\n0.956803 0.903422 0.584854 Pb\n0.043197 0.096578 0.415146 Pb\n0.045283 0.109753 0.750000 Pb\n0.543197 0.403422 0.915146 Pb\n0.954717 0.890247 0.250000 Pb\n0.543197 0.403422 0.584854 Pb\n0.043197 0.096578 0.084854 Pb\n0.456803 0.596578 0.084854 Pb\n0.456803 0.596578 0.415146 Pb\n0.917770 0.218524 0.944233 O\n0.249713 0.356769 0.167447 O\n0.557086 0.017037 0.084236 O\n0.318815 0.128949 0.169568 O\n0.370149 0.827460 0.025312 O\n0.572693 0.007710 0.750000 O\n0.799998 0.388173 0.008674 O\n0.464799 0.728923 0.250000 O\n0.357292 0.446284 0.041453 O\n0.842302 0.973306 0.368941 O\n0.082230 0.781476 0.444233 O\n0.870149 0.672540 0.525312 O\n0.749713 0.143231 0.667447 O\n0.072693 0.492290 0.250000 O\n0.657698 0.473306 0.368941 O\n0.384759 0.132793 0.840257 O\n0.115241 0.632793 0.659743 O\n0.582230 0.718524 0.555767 O\n0.181185 0.628949 0.330432 O\n0.857292 0.053716 0.958547 O\n0.129851 0.327460 0.025312 O\n0.357292 0.446284 0.458547 O\n0.870149 0.672540 0.974688 O\n0.878710 0.967344 0.750000 O\n0.200002 0.611827 0.508674 O\n0.299998 0.111827 0.508674 O\n0.299998 0.111827 0.991326 O\n0.318815 0.128949 0.330432 O\n0.200002 0.611827 0.991326 O\n0.657698 0.473306 0.131059 O\n0.799998 0.388173 0.491326 O\n0.700002 0.888173 0.008674 O\n0.582230 0.718524 0.944233 O\n0.142708 0.946284 0.458547 O\n0.384759 0.132793 0.659743 O\n0.749713 0.143231 0.832553 O\n0.700002 0.888173 0.491326 O\n0.142708 0.946284 0.041453 O\n0.250287 0.856769 0.332553 O\n0.884759 0.367207 0.159743 O\n0.857292 0.053716 0.541453 O\n0.115241 0.632793 0.840257 O\n0.035201 0.228923 0.250000 O\n0.615241 0.867207 0.340257 O\n0.442914 0.982963 0.584236 O\n0.642708 0.553716 0.541453 O\n0.378710 0.532656 0.250000 O\n0.057086 0.482963 0.584236 O\n0.082230 0.781476 0.055767 O\n0.681185 0.871051 0.830432 O\n0.342302 0.526694 0.631059 O\n0.629851 0.172540 0.525312 O\n0.417770 0.281476 0.055767 O\n0.750287 0.643231 0.832553 O\n0.621290 0.467344 0.750000 O\n0.427307 0.992290 0.250000 O\n0.647691 0.188661 0.152981 O\n0.147691 0.311339 0.847019 O\n0.157698 0.026694 0.631059 O\n0.181185 0.628949 0.169568 O\n0.535201 0.271077 0.750000 O\n0.818815 0.371051 0.830432 O\n0.927307 0.507710 0.750000 O\n0.647691 0.188661 0.347019 O\n0.249713 0.356769 0.332553 O\n0.818815 0.371051 0.669568 O\n0.884759 0.367207 0.340257 O\n0.250287 0.856769 0.167447 O\n0.615241 0.867207 0.159743 O\n0.370149 0.827460 0.474688 O\n0.964799 0.771077 0.750000 O\n0.157698 0.026694 0.868941 O\n0.352309 0.811339 0.652981 O\n0.147691 0.311339 0.652981 O\n0.121290 0.032656 0.250000 O\n0.942914 0.517037 0.415764 O\n0.750287 0.643231 0.667447 O\n0.852309 0.688661 0.347019 O\n0.629851 0.172540 0.974688 O\n0.342302 0.526694 0.868941 O\n0.942914 0.517037 0.084236 O\n0.417770 0.281476 0.444233 O\n0.681185 0.871051 0.669568 O\n0.129851 0.327460 0.474688 O\n0.842302 0.973306 0.131059 O\n0.057086 0.482963 0.915764 O\n0.352309 0.811339 0.847019 O\n0.852309 0.688661 0.152981 O\n0.642708 0.553716 0.958547 O\n0.442914 0.982963 0.915764 O\n0.557086 0.017037 0.415764 O\n0.917770 0.218524 0.555767 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Mo",
"P",
"Pb",
"O"
],
"chemical_system": "Mo-O-P-Pb",
"density": 4.946981540476131,
"density_atomic": 0.07072023495415046,
"volume": 1923.0705340299266,
"volume_molar": 8.51544224068867,
"formula_full": "Mo12 P20 Pb12 O92",
"formula_reduced": "Mo3P5Pb3O23",
"formula_anonymous": "A3B3C5D23",
"energy": -1058.56431551,
"energy_per_atom": -7.783561143455882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.93631551,
"band_gap": 2.5385000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.4157428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.506000Z",
"spacegroup": 62
}
]
}