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{
"id": "mp-1250639",
"created_at": "2022-09-04T14:42:58.691153Z",
"structure_string": "Si120 O240\n1.0\n13.976339 -0.000087 0.000246\n-6.988454 12.104027 -0.000135\n-0.000140 0.000103 41.252553\nSi O\n120 240\ndirect\n0.721352 0.050745 0.068736 Si\n0.388427 0.385016 0.402037 Si\n0.055115 0.718315 0.735408 Si\n0.923183 0.658579 0.068784 Si\n0.589286 0.991923 0.402052 Si\n0.255991 0.325314 0.735410 Si\n0.315405 0.252548 0.068824 Si\n0.982397 0.585872 0.402040 Si\n0.649009 0.919188 0.735406 Si\n0.945345 0.269799 0.067327 Si\n0.612756 0.603992 0.400711 Si\n0.279389 0.937336 0.734016 Si\n0.310530 0.028430 0.067292 Si\n0.977070 0.361532 0.400708 Si\n0.643777 0.694910 0.734012 Si\n0.703878 0.663403 0.067319 Si\n0.370328 0.997333 0.400731 Si\n0.036979 0.330609 0.734023 Si\n0.251773 0.923932 0.928591 Si\n0.918289 0.256806 0.262021 Si\n0.585002 0.590351 0.595325 Si\n0.050365 0.316343 0.928633 Si\n0.717497 0.649952 0.262030 Si\n0.383990 0.983237 0.595336 Si\n0.657966 0.722512 0.928629 Si\n0.324305 0.056008 0.262050 Si\n0.991061 0.389320 0.595340 Si\n0.027666 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O\n0.319981 0.654061 0.826217 O\n0.986701 0.987588 0.837829 O\n0.653205 0.320585 0.171211 O\n0.319995 0.654281 0.504495 O\n",
"nsites": 360,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7156107918917545,
"density_atomic": 0.0515857704011744,
"volume": 6978.668675495912,
"volume_molar": 11.674034744788653,
"formula_full": "Si120 O240",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -3011.40907361,
"energy_per_atom": -8.365025204472223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2846.52907361,
"band_gap": 5.6677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.944000Z",
"spacegroup": 148
},
{
"id": "mp-1250551",
"created_at": "2022-09-04T14:45:23.568281Z",
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"nelements": 2,
"elements": [
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"chemical_system": "O-Si",
"density": 1.80428980631645,
"density_atomic": 0.05425221158884641,
"volume": 6193.295907388916,
"volume_molar": 11.100267774591659,
"formula_full": "Si112 O224",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2809.5443243400005,
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"formation_energy": null,
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"energy_uncorrected": -2655.65632434,
"band_gap": 5.6892,
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"is_magnetic": false,
"total_magnetization": 0.0003861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.105000Z",
"spacegroup": 64
},
{
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"created_at": "2022-09-04T14:45:18.757889Z",
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"nsites": 336,
"nelements": 2,
"elements": [
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],
"chemical_system": "C-F",
"density": 1.9769796344258597,
"density_atomic": 0.08207222270331045,
"volume": 4093.9551645217857,
"volume_molar": 7.33761138865451,
"formula_full": "C216 F120",
"formula_reduced": "C9F5",
"formula_anonymous": "A5B9",
"energy": -2475.8787697400003,
"energy_per_atom": -7.368686814702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2420.43876974,
"band_gap": 1.4988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 4
},
{
"id": "mp-1205237",
"created_at": "2022-09-04T14:47:10.159493Z",
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Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
},
{
"id": "mp-1196803",
"created_at": "2022-09-04T14:48:30.244367Z",
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"elements": [
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"updated_at": "2021-11-28T01:39:53.564000Z",
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},
{
"id": "mp-1200292",
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"elements": [
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],
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"density": 1.6982993690291477,
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"volume": 5639.843957340475,
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"formula_full": "Si96 O192",
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"updated_at": "2021-11-28T01:35:52.444000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:47:39.613329Z",
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"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7365340894809285,
"density_atomic": 0.05221490168816077,
"volume": 5515.666805618083,
"volume_molar": 11.533375655795712,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.33074462,
"energy_per_atom": -8.362259529930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.42674462,
"band_gap": 5.7794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.041000Z",
"spacegroup": 62
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
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"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
},
{
"id": "mp-1204603",
"created_at": "2022-09-04T14:45:27.007244Z",
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"nsites": 444,
"nelements": 5,
"elements": [
"Si",
"Bi",
"Te",
"H",
"C"
],
"chemical_system": "Bi-C-H-Si-Te",
"density": 1.2353650532105733,
"density_atomic": 0.07380481634228052,
"volume": 6015.867554508715,
"volume_molar": 8.159549821344248,
"formula_full": "Si40 Bi4 Te8 H292 C100",
"formula_reduced": "Si10BiTe2H73C25",
"formula_anonymous": "AB2C10D25E73",
"energy": -2255.56984229,
"energy_per_atom": -5.08011225740991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2255.56984229,
"band_gap": 1.9396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.583000Z",
"spacegroup": 14
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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C\n0.711642 0.366516 0.268500 C\n0.788358 0.366516 0.768500 C\n0.288358 0.633484 0.731500 C\n0.285090 0.700483 0.249235 C\n0.785090 0.299517 0.250765 C\n0.714910 0.299517 0.750765 C\n0.214910 0.700483 0.749235 C\n0.273645 0.759867 0.214471 C\n0.773645 0.240133 0.285529 C\n0.726355 0.240133 0.785529 C\n0.226355 0.759867 0.714471 C\n0.185816 0.754692 0.161239 C\n0.685816 0.245308 0.338761 C\n0.814184 0.245308 0.838761 C\n0.314184 0.754692 0.661239 C\n0.122492 0.825575 0.161536 C\n0.622492 0.174425 0.338464 C\n0.877508 0.174425 0.838464 C\n0.377508 0.825575 0.661536 C\n0.989741 0.828933 0.144643 C\n0.489741 0.171067 0.355357 C\n0.010259 0.171067 0.855357 C\n0.510259 0.828933 0.644643 C\n0.916439 0.761903 0.126610 C\n0.416439 0.238097 0.373390 C\n0.083561 0.238097 0.873390 C\n0.583561 0.761903 0.626610 C\n0.977768 0.693164 0.126125 C\n0.477768 0.306836 0.373875 C\n0.022232 0.306836 0.873875 C\n0.522232 0.693164 0.626125 C\n0.908030 0.633426 0.150346 C\n0.408030 0.366574 0.349654 C\n0.091970 0.366574 0.849654 C\n0.591970 0.633426 0.650346 C\n0.002131 0.593524 0.183674 C\n0.502131 0.406476 0.316326 C\n0.997869 0.406476 0.816326 C\n0.497869 0.593524 0.683674 C\n0.128869 0.628033 0.179749 C\n0.628869 0.371967 0.320251 C\n0.871131 0.371967 0.820251 C\n0.371131 0.628033 0.679749 C\n0.114462 0.689658 0.144116 C\n0.614462 0.310342 0.355884 C\n0.885538 0.310342 0.855884 C\n0.385538 0.689658 0.644116 C\n0.500000 0.500000 0.500000 C\n-0.000000 0.500000 0.000000 C\n0.621464 0.508039 0.457818 S\n0.121464 0.491961 0.042182 S\n0.378536 0.491961 0.542182 S\n0.878536 0.508039 0.957818 S\n0.720254 0.859894 0.515246 Cl\n0.220254 0.140106 0.984754 Cl\n0.279746 0.140106 0.484754 Cl\n0.779746 0.859894 0.015246 Cl\n0.559079 0.953378 0.381469 Cl\n0.059079 0.046622 0.118531 Cl\n0.440921 0.046622 0.618531 Cl\n0.940921 0.953378 0.881469 Cl\n0.870762 0.639653 0.516864 Cl\n0.370762 0.360347 0.983136 Cl\n0.129238 0.360347 0.483136 Cl\n0.629238 0.639653 0.016864 Cl\n0.075935 0.760571 0.547566 Cl\n0.575935 0.239429 0.952434 Cl\n0.924065 0.239429 0.452434 Cl\n0.424065 0.760571 0.047566 Cl\n0.367247 0.798353 0.467287 Cl\n0.867247 0.201647 0.032713 Cl\n0.632753 0.201647 0.532713 Cl\n0.132753 0.798353 0.967287 Cl\n0.231472 0.948508 0.468898 Cl\n0.731472 0.051492 0.031102 Cl\n0.768528 0.051492 0.531102 Cl\n0.268528 0.948508 0.968898 Cl\n0.961737 0.058701 0.374444 Cl\n0.461737 0.941299 0.125556 Cl\n0.038263 0.941299 0.625556 Cl\n0.538263 0.058701 0.874444 Cl\n0.960476 0.471385 0.365792 Cl\n0.460476 0.528615 0.134208 Cl\n0.039524 0.528615 0.634208 Cl\n0.539524 0.471385 0.865792 Cl\n0.115507 0.563782 0.463012 Cl\n0.615507 0.436218 0.036988 Cl\n0.884493 0.436218 0.536988 Cl\n0.384493 0.563782 0.963012 Cl\n0.377267 0.593365 0.372662 Cl\n0.877267 0.406635 0.127338 Cl\n0.622733 0.406635 0.627338 Cl\n0.122733 0.593365 0.872662 Cl\n",
"nsites": 286,
"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 1.8476708138435418,
"density_atomic": 0.0714647409156926,
"volume": 4001.9735093896998,
"volume_molar": 8.426729996970613,
"formula_full": "C242 S4 Cl40",
"formula_reduced": "C121(SCl10)2",
"formula_anonymous": "A2B20C121",
"energy": -2267.52016137,
"energy_per_atom": -7.928392172622378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2240.94816137,
"band_gap": 1.572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 14
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
"structure_string": "Ga8 Si24 H276 C110 S8\n1.0\n11.040693 6.374340 11.480218\n-11.040690 6.374348 11.480210\n0.000008 -12.748690 11.480215\nGa Si H C S\n8 24 276 110 8\ndirect\n0.291927 0.128062 0.267725 Ga\n0.128076 0.267724 0.291912 Ga\n0.267737 0.291913 0.128063 Ga\n0.708073 0.871938 0.732275 Ga\n0.871924 0.732276 0.708088 Ga\n0.732263 0.708087 0.871937 Ga\n0.309200 0.309184 0.309186 Ga\n0.690800 0.690816 0.690814 Ga\n0.450242 0.987158 0.271788 Si\n0.987161 0.271787 0.450240 Si\n0.271788 0.450241 0.987159 Si\n0.549758 0.012842 0.728212 Si\n0.012839 0.728213 0.549760 Si\n0.728212 0.549759 0.012841 Si\n0.294928 0.958118 0.392711 Si\n0.958120 0.392710 0.294927 Si\n0.392712 0.294928 0.958117 Si\n0.705072 0.041882 0.607289 Si\n0.041880 0.607290 0.705073 Si\n0.607288 0.705072 0.041883 Si\n0.299787 0.953873 0.209587 Si\n0.953875 0.209586 0.299786 Si\n0.209588 0.299786 0.953874 Si\n0.700213 0.046127 0.790413 Si\n0.046125 0.790414 0.700214 Si\n0.790412 0.700214 0.046126 Si\n0.419264 0.451022 0.295839 Si\n0.451027 0.295839 0.419261 Si\n0.295844 0.419258 0.451020 Si\n0.580736 0.548978 0.704161 Si\n0.548973 0.704161 0.580739 Si\n0.704156 0.580742 0.548980 Si\n0.479202 0.965269 0.126908 H\n0.965269 0.126908 0.479202 H\n0.126908 0.479202 0.965269 H\n0.520798 0.034731 0.873092 H\n0.034731 0.873092 0.520798 H\n0.873092 0.520798 0.034731 H\n0.484393 0.065786 0.137026 H\n0.065786 0.137025 0.484393 H\n0.137026 0.484393 0.065786 H\n0.515607 0.934214 0.862974 H\n0.934214 0.862975 0.515607 H\n0.862974 0.515607 0.934214 H\n0.562619 0.987895 0.162104 H\n0.987895 0.162104 0.562619 H\n0.162104 0.562619 0.987895 H\n0.437381 0.012105 0.837896 H\n0.012105 0.837896 0.437381 H\n0.837896 0.437381 0.012105 H\n0.476134 0.048278 0.386772 H\n0.048278 0.386771 0.476133 H\n0.386771 0.476134 0.048277 H\n0.523866 0.951722 0.613228 H\n0.951722 0.613229 0.523867 H\n0.613229 0.523866 0.951723 H\n0.560744 0.035339 0.312116 H\n0.035339 0.312116 0.560744 H\n0.312116 0.560744 0.035339 H\n0.439256 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S\n0.770077 0.794727 0.624873 S\n0.794710 0.624874 0.770094 S\n0.624860 0.770093 0.794727 S\n",
"nsites": 426,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"S"
],
"chemical_system": "C-Ga-H-S-Si",
"density": 1.0576806732473845,
"density_atomic": 0.08787726561304585,
"volume": 4847.670179860012,
"volume_molar": 6.8528995730449545,
"formula_full": "Ga8 Si24 H276 C110 S8",
"formula_reduced": "Ga4Si12H138C55S4",
"formula_anonymous": "A4B4C12D55E138",
"energy": -2227.69903371,
"energy_per_atom": -5.22934045471831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2223.67503371,
"band_gap": 3.7169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.230000Z",
"spacegroup": 148
},
{
"id": "mp-1201857",
"created_at": "2022-09-04T14:41:54.578635Z",
"structure_string": "Si48 H288 C96\n1.0\n-10.029061 0.000000 1.541790\n0.008116 0.000000 -15.372878\n0.000000 -33.720657 0.000000\nSi H C\n48 288 96\ndirect\n0.912944 0.782196 0.648614 Si\n0.087056 0.717804 0.148614 Si\n0.087056 0.217804 0.351386 Si\n0.912944 0.282196 0.851386 Si\n0.874193 0.648380 0.609962 Si\n0.125807 0.851620 0.109962 Si\n0.125807 0.351620 0.390038 Si\n0.874193 0.148380 0.890038 Si\n0.023078 0.678698 0.554644 Si\n0.976922 0.821302 0.054644 Si\n0.976922 0.321302 0.445356 Si\n0.023078 0.178698 0.945356 Si\n0.096490 0.833439 0.557024 Si\n0.903510 0.666561 0.057024 Si\n0.903510 0.166561 0.442976 Si\n0.096490 0.333439 0.942976 Si\n0.117163 0.867648 0.625861 Si\n0.882837 0.632352 0.125861 Si\n0.882837 0.132352 0.374139 Si\n0.117163 0.367648 0.874139 Si\n0.925474 0.527122 0.648548 Si\n0.074526 0.972878 0.148548 Si\n0.074526 0.472878 0.351452 Si\n0.925474 0.027122 0.851452 Si\n0.648787 0.616208 0.586630 Si\n0.351213 0.883792 0.086630 Si\n0.351213 0.383792 0.413370 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C\n0.599531 0.714775 0.915314 C\n0.348837 0.120391 0.545197 C\n0.651163 0.379609 0.045197 C\n0.651163 0.879609 0.454803 C\n0.348837 0.620391 0.954803 C\n0.547713 0.014805 0.584409 C\n0.452287 0.485195 0.084409 C\n0.452287 0.985195 0.415591 C\n0.547713 0.514805 0.915591 C\n",
"nsites": 432,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8916568044365205,
"density_atomic": 0.08310124212152224,
"volume": 5198.478253408887,
"volume_molar": 7.246751800885942,
"formula_full": "Si48 H288 C96",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -2203.71775876,
"energy_per_atom": -5.101198515648148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2203.71775876,
"band_gap": 3.6216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.331000Z",
"spacegroup": 14
}
]
}