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{
"id": "mp-560928",
"created_at": "2022-09-04T14:42:20.202863Z",
"structure_string": "Sb16 I8 Br16 F88\n1.0\n12.868021 0.000000 0.000000\n0.000000 14.466867 0.000000\n0.000000 0.000000 14.774069\nSb I Br F\n16 8 16 88\ndirect\n0.712007 0.084764 0.164960 Sb\n0.174806 0.085450 0.551220 Sb\n0.212007 0.915236 0.335040 Sb\n0.325194 0.085450 0.051220 Sb\n0.674806 0.414550 0.551220 Sb\n0.712007 0.584764 0.335040 Sb\n0.174806 0.585450 0.948780 Sb\n0.787993 0.084764 0.664960 Sb\n0.674806 0.914550 0.948780 Sb\n0.287993 0.915236 0.835040 Sb\n0.825194 0.914550 0.448780 Sb\n0.287993 0.415236 0.664960 Sb\n0.212007 0.415236 0.164960 Sb\n0.825194 0.414550 0.051220 Sb\n0.325194 0.585450 0.448780 Sb\n0.787993 0.584764 0.835040 Sb\n0.597901 0.761716 0.639260 I\n0.402099 0.238284 0.360740 I\n0.597901 0.261716 0.860740 I\n0.402099 0.738284 0.139260 I\n0.097901 0.738284 0.639260 I\n0.902099 0.261716 0.360740 I\n0.902099 0.761716 0.139260 I\n0.097901 0.238284 0.860740 I\n0.469160 0.179721 0.767002 Br\n0.530840 0.820279 0.232998 Br\n0.982422 0.640303 0.547197 Br\n0.530840 0.320279 0.267002 Br\n0.017578 0.859697 0.047197 Br\n0.030840 0.179721 0.267002 Br\n0.017578 0.359697 0.452803 Br\n0.517578 0.640303 0.047197 Br\n0.469160 0.679721 0.732998 Br\n0.969160 0.820279 0.732998 Br\n0.030840 0.679721 0.232998 Br\n0.482422 0.359697 0.952803 Br\n0.482422 0.859697 0.547197 Br\n0.517578 0.140303 0.452803 Br\n0.969160 0.320279 0.767002 Br\n0.982422 0.140303 0.952803 Br\n0.310921 0.038470 0.571307 F\n0.924349 0.574535 0.787256 F\n0.845644 0.587503 0.390778 F\n0.689079 0.961530 0.428693 F\n0.329684 0.311677 0.595181 F\n0.810921 0.961530 0.928693 F\n0.958128 0.875075 0.488441 F\n0.170316 0.311677 0.095181 F\n0.741880 0.657525 0.733465 F\n0.758120 0.657525 0.233465 F\n0.821013 0.328281 0.147541 F\n0.883205 0.012557 0.380395 F\n0.458128 0.624925 0.488441 F\n0.654356 0.087503 0.609222 F\n0.735472 0.831856 0.037197 F\n0.258120 0.342475 0.266535 F\n0.253621 0.531164 0.717508 F\n0.041872 0.624925 0.988441 F\n0.345644 0.412497 0.109222 F\n0.246379 0.031164 0.282492 F\n0.753621 0.968836 0.717508 F\n0.253621 0.031164 0.782492 F\n0.670316 0.188323 0.095181 F\n0.424349 0.425465 0.712744 F\n0.741880 0.157525 0.766535 F\n0.235472 0.668144 0.037197 F\n0.575651 0.574535 0.287256 F\n0.753621 0.468836 0.782492 F\n0.616795 0.512557 0.619605 F\n0.654356 0.587503 0.890778 F\n0.746379 0.968836 0.217508 F\n0.189079 0.038470 0.071307 F\n0.241880 0.842475 0.733465 F\n0.829684 0.688323 0.904819 F\n0.758120 0.157525 0.266535 F\n0.383205 0.487443 0.380395 F\n0.178987 0.671719 0.852459 F\n0.821013 0.828281 0.352459 F\n0.163100 0.492340 0.055613 F\n0.810921 0.461530 0.571307 F\n0.041872 0.124925 0.511559 F\n0.163100 0.992340 0.444387 F\n0.235472 0.168144 0.462803 F\n0.735472 0.331856 0.462803 F\n0.829684 0.188323 0.595181 F\n0.329684 0.811677 0.904819 F\n0.264528 0.668144 0.537197 F\n0.189079 0.538470 0.428693 F\n0.170316 0.811677 0.404819 F\n0.836900 0.507660 0.944387 F\n0.616795 0.012557 0.880395 F\n0.241880 0.342475 0.766535 F\n0.178987 0.171719 0.647541 F\n0.424349 0.925465 0.787256 F\n0.836900 0.007660 0.555613 F\n0.336900 0.492340 0.555613 F\n0.075651 0.425465 0.212744 F\n0.264528 0.168144 0.962803 F\n0.670316 0.688323 0.404819 F\n0.689079 0.461530 0.071307 F\n0.663100 0.507660 0.444387 F\n0.845644 0.087503 0.109222 F\n0.321013 0.171719 0.147541 F\n0.154356 0.412497 0.609222 F\n0.321013 0.671719 0.352459 F\n0.924349 0.074535 0.712744 F\n0.764528 0.331856 0.962803 F\n0.958128 0.375075 0.011559 F\n0.764528 0.831856 0.537197 F\n0.246379 0.531164 0.217508 F\n0.575651 0.074535 0.212744 F\n0.458128 0.124925 0.011559 F\n0.336900 0.992340 0.944387 F\n0.383205 0.987443 0.119605 F\n0.345644 0.912497 0.390778 F\n0.310921 0.538470 0.928693 F\n0.678987 0.328281 0.647541 F\n0.541872 0.875075 0.988441 F\n0.746379 0.468836 0.282492 F\n0.154356 0.912497 0.890778 F\n0.116795 0.487443 0.880395 F\n0.678987 0.828281 0.852459 F\n0.116795 0.987443 0.619605 F\n0.075651 0.925465 0.287256 F\n0.663100 0.007660 0.055613 F\n0.541872 0.375075 0.511559 F\n0.258120 0.842475 0.233465 F\n0.883205 0.512557 0.119605 F\n",
"nsites": 128,
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"elements": [
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"I",
"Br",
"F"
],
"chemical_system": "Br-F-I-Sb",
"density": 3.5704538739512532,
"density_atomic": 0.046539701864122644,
"volume": 2750.3399221101354,
"volume_molar": 12.939792303745836,
"formula_full": "Sb16 I8 Br16 F88",
"formula_reduced": "Sb2IBr2F11",
"formula_anonymous": "AB2C2D11",
"energy": -555.70947123,
"energy_per_atom": -4.341480243984375,
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"energy_uncorrected": -506.50947123,
"band_gap": 1.6441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 61
},
{
"id": "mp-777271",
"created_at": "2022-09-04T14:44:52.465170Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n5.296495 0.000000 0.000000\n-0.286359 10.323859 0.000000\n-2.483351 -0.323210 13.726693\nLi Mn B O\n9 12 12 36\ndirect\n0.783998 0.167387 0.381190 Li\n0.755416 0.657491 0.389332 Li\n0.897469 0.904503 0.945996 Li\n0.555194 0.396832 0.278431 Li\n0.461261 0.175958 0.715119 Li\n0.134263 0.159980 0.048857 Li\n0.408542 0.654967 0.723407 Li\n0.080439 0.672653 0.058366 Li\n0.223214 0.895890 0.611456 Li\n0.001951 0.386636 0.150962 Mn\n0.902947 0.131520 0.608486 Mn\n0.975557 0.624199 0.836227 Mn\n0.655752 0.632905 0.168309 Mn\n0.655764 0.378920 0.508794 Mn\n0.777414 0.881521 0.728243 Mn\n0.451248 0.884193 0.061415 Mn\n0.576893 0.133617 0.940601 Mn\n0.207580 0.131643 0.268973 Mn\n0.307246 0.625266 0.498814 Mn\n0.338685 0.382718 0.845743 Mn\n0.118236 0.876821 0.387110 Mn\n0.985160 0.885704 0.165650 B\n0.663776 0.132375 0.165041 B\n0.869909 0.623405 0.615965 B\n0.793736 0.375145 0.719912 B\n0.461014 0.372115 0.051825 B\n0.671601 0.868125 0.506462 B\n0.339722 0.131573 0.498176 B\n0.219631 0.619113 0.277344 B\n0.541008 0.630116 0.950545 B\n0.112291 0.369575 0.380038 B\n0.327148 0.872545 0.835855 B\n0.013145 0.130147 0.835316 B\n0.918882 0.163095 0.155461 O\n0.856701 0.362976 0.385388 O\n0.745041 0.837793 0.174107 O\n0.984470 0.427194 0.793181 O\n0.872690 0.337064 0.632239 O\n0.616168 0.420011 0.137349 O\n0.770040 0.839204 0.425831 O\n0.830812 0.926135 0.588442 O\n0.954586 0.102866 0.924781 O\n0.584124 0.145224 0.252621 O\n0.836668 0.098230 0.751390 O\n0.494607 0.092160 0.080875 O\n0.703163 0.570193 0.531277 O\n0.759325 0.662225 0.694797 O\n0.427005 0.668924 0.028595 O\n0.585141 0.183474 0.488801 O\n0.478273 0.596806 0.287621 O\n0.797779 0.643072 0.953746 O\n0.547620 0.360784 0.732481 O\n0.206629 0.347142 0.046589 O\n0.413209 0.837314 0.510278 O\n0.574170 0.344865 0.969708 O\n0.295136 0.421322 0.455092 O\n0.203110 0.325179 0.295200 O\n0.501241 0.920672 0.916425 O\n0.074248 0.871975 0.079473 O\n0.399279 0.859110 0.746231 O\n0.282037 0.110976 0.588475 O\n0.140083 0.944610 0.248730 O\n0.162294 0.098987 0.413482 O\n0.379354 0.578861 0.864832 O\n0.057363 0.591827 0.187618 O\n0.111862 0.665427 0.354836 O\n0.257392 0.185053 0.827337 O\n0.124465 0.639412 0.615769 O\n0.076351 0.835261 0.845317 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1579785287168196,
"density_atomic": 0.09192900064053415,
"volume": 750.5792461489667,
"volume_molar": 6.550860683831544,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
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"energy": -555.73454308,
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"updated_at": "2021-11-28T01:36:41.731000Z",
"spacegroup": 1
},
{
"id": "mp-758458",
"created_at": "2022-09-04T14:47:55.542035Z",
"structure_string": "Li4 V4 P16 O48\n1.0\n8.879103 0.000000 0.000000\n0.000000 7.147007 0.000000\n0.000000 6.776351 14.343889\nLi V P O\n4 4 16 48\ndirect\n0.466564 0.406981 0.119881 Li\n0.966564 0.593019 0.380119 Li\n0.033436 0.406981 0.619881 Li\n0.533436 0.593019 0.880119 Li\n0.250625 0.846276 0.157637 V\n0.750625 0.153724 0.342363 V\n0.249375 0.846276 0.657637 V\n0.749375 0.153724 0.842363 V\n0.744071 0.214304 0.041338 P\n0.669201 0.804607 0.058875 P\n0.924012 0.575410 0.180745 P\n0.995914 0.181652 0.176541 P\n0.424012 0.424590 0.319255 P\n0.495914 0.818348 0.323459 P\n0.169201 0.195393 0.441125 P\n0.244071 0.785696 0.458662 P\n0.755929 0.214304 0.541338 P\n0.830799 0.804607 0.558875 P\n0.504086 0.181652 0.676541 P\n0.575988 0.575410 0.680745 P\n0.004086 0.818348 0.823459 P\n0.075988 0.424590 0.819255 P\n0.330799 0.195393 0.941125 P\n0.255929 0.785696 0.958662 P\n0.337732 0.097190 0.046625 O\n0.223259 0.740883 0.058921 O\n0.643605 0.357346 0.060428 O\n0.834206 0.695632 0.084271 O\n0.909708 0.200355 0.084885 O\n0.683620 0.980968 0.096871 O\n0.543160 0.668895 0.110862 O\n0.025340 0.419839 0.155811 O\n0.146149 0.089201 0.175736 O\n0.026874 0.724196 0.197663 O\n0.312278 0.540205 0.242890 O\n0.400315 0.918055 0.237316 O\n0.812278 0.459795 0.257110 O\n0.900314 0.081945 0.262684 O\n0.526874 0.275804 0.302337 O\n0.525340 0.580161 0.344189 O\n0.646149 0.910799 0.324264 O\n0.043160 0.331105 0.389138 O\n0.183620 0.019032 0.403129 O\n0.334206 0.304368 0.415729 O\n0.409708 0.799645 0.415115 O\n0.143605 0.642654 0.439572 O\n0.723259 0.259117 0.441079 O\n0.837732 0.902810 0.453375 O\n0.162268 0.097190 0.546625 O\n0.276741 0.740883 0.558921 O\n0.856395 0.357346 0.560428 O\n0.590292 0.200355 0.584885 O\n0.665794 0.695632 0.584271 O\n0.816380 0.980968 0.596871 O\n0.956840 0.668895 0.610862 O\n0.353851 0.089201 0.675736 O\n0.474660 0.419839 0.655811 O\n0.473126 0.724196 0.697663 O\n0.099685 0.918055 0.737316 O\n0.187722 0.540205 0.742890 O\n0.599685 0.081945 0.762684 O\n0.687722 0.459795 0.757110 O\n0.973126 0.275804 0.802337 O\n0.853851 0.910799 0.824264 O\n0.974660 0.580161 0.844189 O\n0.456840 0.331105 0.889138 O\n0.316380 0.019032 0.903129 O\n0.090292 0.799645 0.915115 O\n0.165794 0.304368 0.915729 O\n0.356395 0.642654 0.939572 O\n0.776741 0.259117 0.941079 O\n0.662268 0.902810 0.953375 O\n",
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],
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"volume": 910.2490140612244,
"volume_molar": 7.6133995685109905,
"formula_full": "Li4 V4 P16 O48",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -555.73701905,
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"updated_at": "2021-11-28T01:38:20.827000Z",
"spacegroup": 14
},
{
"id": "mp-1265011",
"created_at": "2022-09-04T14:42:13.930733Z",
"structure_string": "Mg12 Cu8 Si12 O48\n1.0\n-5.858311 5.858311 5.858311\n5.858311 -5.858311 5.858311\n5.858311 5.858311 -5.858311\nMg Cu Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.586531 0.896034 0.374778 O\n0.374778 0.586531 0.896034 O\n0.288248 0.309504 0.913469 O\n0.478744 0.603966 0.190496 O\n0.309504 0.896034 0.021256 O\n0.125222 0.021256 0.211752 O\n0.374778 0.288248 0.478744 O\n0.896034 0.374778 0.586531 O\n0.190496 0.211752 0.586531 O\n0.478744 0.374778 0.288248 O\n0.896034 0.021256 0.309504 O\n0.603966 0.913469 0.125222 O\n0.913469 0.125222 0.603966 O\n0.288248 0.478744 0.374778 O\n0.586531 0.190496 0.211752 O\n0.211752 0.586531 0.190496 O\n0.021256 0.309504 0.896034 O\n0.913469 0.288248 0.309504 O\n0.021256 0.211752 0.125222 O\n0.809504 0.788248 0.413469 O\n0.190496 0.478744 0.603966 O\n0.603966 0.190496 0.478744 O\n0.211752 0.125222 0.021256 O\n0.125222 0.603966 0.913469 O\n0.413469 0.103966 0.625222 O\n0.625222 0.413469 0.103966 O\n0.711752 0.690496 0.086531 O\n0.521256 0.396034 0.809504 O\n0.690496 0.103966 0.978744 O\n0.874778 0.978744 0.788248 O\n0.625222 0.711752 0.521256 O\n0.103966 0.625222 0.413469 O\n0.874778 0.396034 0.086531 O\n0.788248 0.874778 0.978744 O\n0.396034 0.809504 0.521256 O\n0.690496 0.086531 0.711752 O\n0.809504 0.521256 0.396034 O\n0.978744 0.788248 0.874778 O\n0.086531 0.711752 0.690496 O\n0.978744 0.690496 0.103966 O\n0.788248 0.413469 0.809504 O\n0.413469 0.809504 0.788248 O\n0.711752 0.521256 0.625222 O\n0.086531 0.874778 0.396034 O\n0.396034 0.086531 0.874778 O\n0.103966 0.978744 0.690496 O\n0.521256 0.625222 0.711752 O\n0.309504 0.913469 0.288248 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Cu-Mg-O-Si",
"density": 3.9334402825140136,
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"volume": 804.2244295712675,
"volume_molar": 6.0539408968860995,
"formula_full": "Mg12 Cu8 Si12 O48",
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"energy": -555.75487959,
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"updated_at": "2021-11-28T01:35:51.168000Z",
"spacegroup": 230
},
{
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