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{
"count": 146323,
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"results": [
{
"id": "mp-560523",
"created_at": "2022-09-04T14:43:18.715367Z",
"structure_string": "La6 Si4 S16 Br2\n1.0\n3.943550 7.979864 0.000000\n-3.943550 7.979864 0.000000\n0.000000 1.406149 10.957389\nLa Si S Br\n6 4 16 2\ndirect\n0.074429 0.313982 0.816770 La\n0.392761 0.607239 0.750000 La\n0.313982 0.074429 0.316770 La\n0.607239 0.392761 0.250000 La\n0.925571 0.686018 0.183230 La\n0.686018 0.925571 0.683230 La\n0.626277 0.693790 0.969796 Si\n0.306210 0.373723 0.530204 Si\n0.693790 0.626277 0.469796 Si\n0.373723 0.306210 0.030204 Si\n0.743841 0.554396 0.658640 S\n0.145627 0.289615 0.084944 S\n0.891329 0.400971 0.355197 S\n0.279500 0.586726 0.048067 S\n0.289615 0.145627 0.584944 S\n0.445604 0.256159 0.841360 S\n0.720500 0.413274 0.951933 S\n0.413274 0.720500 0.451933 S\n0.400971 0.891329 0.855197 S\n0.854373 0.710385 0.915056 S\n0.710385 0.854373 0.415056 S\n0.554396 0.743841 0.158640 S\n0.586726 0.279500 0.548067 S\n0.256159 0.445604 0.341360 S\n0.599029 0.108671 0.144803 S\n0.108671 0.599029 0.644803 S\n0.005205 0.994795 0.250000 Br\n0.994795 0.005205 0.750000 Br\n",
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"elements": [
"La",
"Si",
"S",
"Br"
],
"chemical_system": "Br-La-S-Si",
"density": 3.8973987319291457,
"density_atomic": 0.040601129394045365,
"volume": 689.6359884044637,
"volume_molar": 14.83244641190503,
"formula_full": "La6 Si4 S16 Br2",
"formula_reduced": "La3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy": -174.20781719,
"energy_per_atom": -6.2217077567857135,
"energy_above_hull": null,
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"energy_uncorrected": -165.09181719,
"band_gap": 2.4925,
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"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.791000Z",
"spacegroup": 15
},
{
"id": "mp-643754",
"created_at": "2022-09-04T14:43:18.782746Z",
"structure_string": "Hg2 H4 N2 Cl2\n1.0\n4.490756 0.000000 0.000000\n0.000000 5.104160 0.000000\n0.000000 0.000000 6.811053\nHg H N Cl\n2 4 2 2\ndirect\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.816180 0.369224 0.250000 H\n0.816180 0.630776 0.750000 H\n0.183820 0.630776 0.750000 H\n0.183820 0.369224 0.250000 H\n0.000000 0.247658 0.250000 N\n0.000000 0.752342 0.750000 N\n0.500000 0.723882 0.250000 Cl\n0.500000 0.276118 0.750000 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Hg",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Hg-N",
"density": 5.362096688706002,
"density_atomic": 0.06405337261691309,
"volume": 156.11980433579126,
"volume_molar": 9.401754371337933,
"formula_full": "Hg2 H4 N2 Cl2",
"formula_reduced": "HgH2NCl",
"formula_anonymous": "ABCD2",
"energy": -39.78978752,
"energy_per_atom": -3.9789787519999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.83978752,
"band_gap": 2.3849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.405000Z",
"spacegroup": 51
},
{
"id": "mp-1195697",
"created_at": "2022-09-04T14:43:18.818112Z",
"structure_string": "V4 Ga4 Te8 O32\n1.0\n8.105443 0.000000 0.000000\n0.000000 5.020677 0.000000\n-6.862792 0.000000 16.660433\nV Ga Te O\n4 4 8 32\ndirect\n0.272595 0.220169 0.427593 V\n0.272595 0.279831 0.927593 V\n0.727405 0.779831 0.572407 V\n0.727405 0.720169 0.072407 V\n0.987371 0.740194 0.325164 Ga\n0.987371 0.759806 0.825164 Ga\n0.012629 0.259806 0.674836 Ga\n0.012629 0.240194 0.174836 Ga\n0.671860 0.264289 0.222263 Te\n0.671860 0.235711 0.722263 Te\n0.328140 0.735711 0.777737 Te\n0.328140 0.764289 0.277737 Te\n0.794333 0.156531 0.430602 Te\n0.794333 0.343469 0.930602 Te\n0.205667 0.843469 0.569398 Te\n0.205667 0.656531 0.069398 Te\n0.760941 0.570252 0.286646 O\n0.760941 0.929748 0.786646 O\n0.239059 0.429748 0.713354 O\n0.239059 0.070252 0.213354 O\n0.967388 0.912228 0.422751 O\n0.967388 0.587772 0.922751 O\n0.032612 0.087772 0.577249 O\n0.032612 0.412228 0.077249 O\n0.223113 0.932253 0.360592 O\n0.223113 0.567747 0.860592 O\n0.776887 0.067747 0.639408 O\n0.776887 0.432253 0.139408 O\n0.103268 0.571522 0.250704 O\n0.103268 0.928478 0.750704 O\n0.896732 0.428478 0.749296 O\n0.896732 0.071522 0.249296 O\n0.096087 0.438953 0.401861 O\n0.096087 0.061047 0.901861 O\n0.903913 0.561047 0.598139 O\n0.903913 0.938953 0.098139 O\n0.631957 0.100242 0.320832 O\n0.631957 0.399758 0.820832 O\n0.368043 0.899758 0.679168 O\n0.368043 0.600242 0.179168 O\n0.667541 0.895969 0.468291 O\n0.667541 0.604031 0.968291 O\n0.332459 0.104031 0.531709 O\n0.332459 0.395969 0.031709 O\n0.443552 0.372991 0.418125 O\n0.443552 0.127009 0.918125 O\n0.556448 0.627009 0.581875 O\n0.556448 0.872991 0.081875 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"V",
"Ga",
"Te",
"O"
],
"chemical_system": "Ga-O-Te-V",
"density": 4.936207297145916,
"density_atomic": 0.0707971727230212,
"volume": 677.9931761934863,
"volume_molar": 8.5061882111597,
"formula_full": "V4 Ga4 Te8 O32",
"formula_reduced": "VGa(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -322.97000121,
"energy_per_atom": -6.728541691875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -294.18600121,
"band_gap": 2.8924,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0471179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.060000Z",
"spacegroup": 14
},
{
"id": "mp-1105938",
"created_at": "2022-09-04T14:43:18.782289Z",
"structure_string": "K2 Dy4 Cu4 S9\n1.0\n3.917648 -0.001856 0.519986\n1.865358 6.850421 0.947783\n-0.000229 -0.013127 15.192828\nK Dy Cu S\n2 4 4 9\ndirect\n0.024489 0.709287 0.231891 K\n0.970290 0.283519 0.770684 K\n0.655024 0.743256 0.944961 Dy\n0.342174 0.253605 0.054640 Dy\n0.768062 0.862060 0.603897 Dy\n0.236776 0.139185 0.395308 Dy\n0.242781 0.736116 0.770912 Cu\n0.751260 0.261825 0.227768 Cu\n0.576383 0.321911 0.538777 Cu\n0.431203 0.680175 0.460717 Cu\n0.141147 0.150537 0.575390 S\n0.865568 0.850500 0.423654 S\n0.346440 0.079007 0.221649 S\n0.391183 0.592398 0.625950 S\n0.697375 0.495481 0.103085 S\n0.301441 0.502096 0.896185 S\n0.650377 0.920115 0.778045 S\n0.613342 0.409027 0.373140 S\n0.998774 0.997464 0.000377 S\n",
"nsites": 19,
"nelements": 4,
"elements": [
"K",
"Dy",
"Cu",
"S"
],
"chemical_system": "Cu-Dy-K-S",
"density": 5.174952404792967,
"density_atomic": 0.04658832186771505,
"volume": 407.82752497395046,
"volume_molar": 12.92628821681866,
"formula_full": "K2 Dy4 Cu4 S9",
"formula_reduced": "K2Dy4Cu4S9",
"formula_anonymous": "A2B4C4D9",
"energy": -105.81038355,
"energy_per_atom": -5.568967555263158,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -101.28338355,
"band_gap": 0.8801999999999999,
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"total_magnetization": 0.002944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.277000Z",
"spacegroup": 12
},
{
"id": "mp-1112943",
"created_at": "2022-09-04T14:43:18.814150Z",
"structure_string": "Cs2 Ag1 Sb1 Br6\n1.0\n0.000000 5.689253 5.689253\n5.689253 0.000000 5.689253\n5.689253 5.689253 0.000000\nCs Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.751554 0.248446 0.248446 Br\n0.248446 0.248446 0.751554 Br\n0.248446 0.751554 0.751554 Br\n0.248446 0.751554 0.248446 Br\n0.751554 0.248446 0.751554 Br\n0.751554 0.751554 0.248446 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-Cs-Sb",
"density": 4.395385730695127,
"density_atomic": 0.027152152410641724,
"volume": 368.29492736939363,
"volume_molar": 22.17923893812465,
"formula_full": "Cs2 Ag1 Sb1 Br6",
"formula_reduced": "Cs2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.67772011,
"energy_per_atom": -3.2677720110000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.473720109999995,
"band_gap": 1.1916000000000002,
"is_gap_direct": false,
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"total_magnetization": 0.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.131000Z",
"spacegroup": 225
},
{
"id": "mp-1111884",
"created_at": "2022-09-04T14:43:18.830676Z",
"structure_string": "K2 Na1 Ir1 F6\n1.0\n0.000000 4.277522 4.277522\n4.277522 0.000000 4.277522\n4.277522 4.277522 0.000000\nK Na Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.762275 0.237725 0.237725 F\n0.237725 0.237725 0.762275 F\n0.237725 0.762275 0.762275 F\n0.237725 0.762275 0.237725 F\n0.762275 0.237725 0.762275 F\n0.762275 0.762275 0.237725 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ir",
"F"
],
"chemical_system": "F-Ir-K-Na",
"density": 4.321721226929771,
"density_atomic": 0.06388416882876136,
"volume": 156.5333036859969,
"volume_molar": 9.426655884249003,
"formula_full": "K2 Na1 Ir1 F6",
"formula_reduced": "K2NaIrF6",
"formula_anonymous": "ABC2D6",
"energy": -49.36096463,
"energy_per_atom": -4.936096463,
"energy_above_hull": null,
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"energy_uncorrected": -46.58896462999999,
"band_gap": 2.3848,
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"updated_at": "2021-11-28T01:36:05.628000Z",
"spacegroup": 225
},
{
"id": "mp-1048225",
"created_at": "2022-09-04T14:43:18.835232Z",
"structure_string": "Bi6 Se4 Cl2 O16\n1.0\n7.505708 0.000000 0.000000\n0.000000 8.032952 0.000000\n0.000000 0.000000 10.788150\nBi Se Cl O\n6 4 2 16\ndirect\n0.250000 0.000000 0.750000 Bi\n0.250000 0.000000 0.250000 Bi\n0.750000 0.000000 0.750000 Bi\n0.500000 0.747546 0.500000 Bi\n0.000000 0.252454 0.000000 Bi\n0.750000 0.000000 0.250000 Bi\n0.500000 0.612275 0.815658 Se\n0.000000 0.387725 0.684342 Se\n0.500000 0.612275 0.184342 Se\n0.000000 0.387725 0.315658 Se\n0.000000 0.877264 0.500000 Cl\n0.500000 0.122736 0.000000 Cl\n0.000000 0.037518 0.864045 O\n0.000000 0.439984 0.841257 O\n0.500000 0.560016 0.341257 O\n0.314703 0.741094 0.829838 O\n0.185297 0.258906 0.329838 O\n0.814703 0.258906 0.329838 O\n0.500000 0.962482 0.635955 O\n0.685297 0.741094 0.829838 O\n0.685297 0.741094 0.170162 O\n0.814703 0.258906 0.670162 O\n0.000000 0.037518 0.135955 O\n0.500000 0.962482 0.364045 O\n0.185297 0.258906 0.670162 O\n0.314703 0.741094 0.170162 O\n0.500000 0.560016 0.658743 O\n0.000000 0.439984 0.158743 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Se",
"density": 4.841894648143922,
"density_atomic": 0.04304713163953234,
"volume": 650.449842615906,
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"formula_full": "Bi6 Se4 Cl2 O16",
"formula_reduced": "Bi3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -155.20253585,
"energy_per_atom": -5.542947708928572,
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"band_gap": 0.7314999999999999,
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"updated_at": "2021-11-28T01:36:08.106000Z",
"spacegroup": 59
},
{
"id": "mp-1229145",
"created_at": "2022-09-04T14:43:18.853482Z",
"structure_string": "Ag6 Sb1 As1 S6\n1.0\n4.433956 -5.487638 0.000000\n4.433956 5.487638 0.000000\n-2.357759 0.000000 6.649445\nAg Sb As S\n6 1 1 6\ndirect\n0.978526 0.784142 0.429654 Ag\n0.429654 0.978526 0.784142 Ag\n0.784142 0.429654 0.978526 Ag\n0.932770 0.276712 0.475479 Ag\n0.475479 0.932770 0.276712 Ag\n0.276712 0.475479 0.932770 Ag\n0.523659 0.523659 0.523659 Sb\n0.005212 0.005212 0.005212 As\n0.099667 0.775799 0.781793 S\n0.781793 0.099667 0.775799 S\n0.775799 0.781793 0.099667 S\n0.279024 0.266851 0.610712 S\n0.610712 0.279024 0.266851 S\n0.266851 0.610712 0.279024 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"As",
"S"
],
"chemical_system": "Ag-As-S-Sb",
"density": 5.317828429409702,
"density_atomic": 0.04326491033193204,
"volume": 323.5878658384085,
"volume_molar": 13.919226259334938,
"formula_full": "Ag6 Sb1 As1 S6",
"formula_reduced": "Ag6SbAsS6",
"formula_anonymous": "ABC6D6",
"energy": -55.19041354,
"energy_per_atom": -3.942172395714286,
"energy_above_hull": null,
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"band_gap": 1.4419999999999995,
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"updated_at": "2021-11-28T01:36:08.091000Z",
"spacegroup": 146
},
{
"id": "mp-561135",
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{
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{
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{
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}