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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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C\n0.237138 0.370237 0.667579 C\n0.262862 0.129763 0.167579 C\n0.762862 0.629763 0.332421 C\n0.004322 0.875769 0.828765 C\n0.504322 0.375769 0.671235 C\n0.995678 0.124231 0.171235 C\n0.495678 0.624231 0.328765 C\n0.089119 0.829208 0.996685 C\n0.589119 0.329208 0.503315 C\n0.910881 0.170792 0.003315 C\n0.410881 0.670792 0.496685 C\n0.874397 0.794756 0.104178 C\n0.374397 0.294756 0.395822 C\n0.125603 0.205244 0.895822 C\n0.625603 0.705244 0.604178 C\n0.656870 0.820248 0.002696 C\n0.156870 0.320248 0.497304 C\n0.343130 0.179752 0.997304 C\n0.843130 0.679752 0.502696 C\n0.831574 0.910982 0.846520 C\n0.331574 0.410982 0.653480 C\n0.168426 0.089018 0.153480 C\n0.668426 0.589018 0.346520 C\n0.028531 0.899430 0.898521 C\n0.528531 0.399430 0.601479 C\n0.971469 0.100570 0.101479 C\n0.471469 0.600570 0.398521 C\n0.012976 0.858647 0.039894 C\n0.512976 0.358647 0.460106 C\n0.987024 0.141353 0.960106 C\n0.487024 0.641353 0.539894 C\n0.806202 0.845279 0.075442 C\n0.306202 0.345279 0.424558 C\n0.193798 0.154721 0.924558 C\n0.693798 0.654721 0.575442 C\n0.693908 0.877660 0.955790 C\n0.193908 0.377660 0.544210 C\n0.306092 0.122340 0.044210 C\n0.806092 0.622340 0.455790 C\n0.854849 0.933768 0.913608 C\n0.354849 0.433768 0.586392 C\n0.145151 0.066232 0.086392 C\n0.645151 0.566232 0.413608 C\n0.955342 0.927811 0.940084 C\n0.455342 0.427811 0.559916 C\n0.044658 0.072189 0.059916 C\n0.544658 0.572189 0.440084 C\n0.947362 0.907148 0.012146 C\n0.447362 0.407148 0.487854 C\n0.052638 0.092852 0.987854 C\n0.552638 0.592852 0.512146 C\n0.842006 0.900358 0.030341 C\n0.342006 0.400358 0.469659 C\n0.157994 0.099642 0.969659 C\n0.657994 0.599642 0.530341 C\n0.784871 0.917056 0.969352 C\n0.284871 0.417056 0.530648 C\n0.215129 0.082944 0.030648 C\n0.715129 0.582944 0.469352 C\n0.008861 0.929721 0.223451 Cl\n0.508861 0.429721 0.276549 Cl\n0.991139 0.070279 0.776549 Cl\n0.491139 0.570279 0.723451 Cl\n0.237206 0.976227 0.311866 Cl\n0.737206 0.476227 0.188134 Cl\n0.762794 0.023773 0.688134 Cl\n0.262794 0.523773 0.811866 Cl\n0.243041 0.888780 0.147626 Cl\n0.743041 0.388780 0.352374 Cl\n0.756959 0.111220 0.852374 Cl\n0.256959 0.611220 0.647626 Cl\n0.146179 0.789028 0.293464 Cl\n0.646179 0.289028 0.206536 Cl\n0.853821 0.210972 0.706536 Cl\n0.353821 0.710972 0.793464 Cl\n0.926261 0.255670 0.403327 Cl\n0.426261 0.755670 0.096673 Cl\n0.073739 0.744330 0.596673 Cl\n0.573739 0.244330 0.903327 Cl\n0.978887 0.069220 0.367094 Cl\n0.478887 0.569220 0.132906 Cl\n0.021113 0.930780 0.632906 Cl\n0.521113 0.430780 0.867094 Cl\n0.844405 0.112181 0.518349 Cl\n0.344405 0.612181 0.981651 Cl\n0.155595 0.887819 0.481651 Cl\n0.655595 0.387819 0.018349 Cl\n0.732553 0.129243 0.350751 Cl\n0.232553 0.629243 0.149249 Cl\n0.267447 0.870757 0.649249 Cl\n0.767447 0.370757 0.850751 Cl\n0.618215 0.135022 0.067973 Cl\n0.118215 0.635022 0.432027 Cl\n0.381785 0.864978 0.932027 Cl\n0.881785 0.364978 0.567973 Cl\n0.520601 0.088111 0.235702 Cl\n0.020601 0.588111 0.264298 Cl\n0.479399 0.911889 0.764298 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-1200292",
"created_at": "2022-09-04T14:42:41.430632Z",
"structure_string": "Si96 O192\n1.0\n0.000000 -0.003710 -13.606316\n0.000000 -20.241155 0.231066\n-20.478111 0.000000 0.000000\nSi O\n96 192\ndirect\n0.179943 0.555450 0.079514 Si\n0.820057 0.444550 0.920486 Si\n0.679943 0.055450 0.420486 Si\n0.320057 0.944550 0.579514 Si\n0.336446 0.530747 0.186229 Si\n0.663554 0.469253 0.813771 Si\n0.836446 0.030747 0.313771 Si\n0.163554 0.969253 0.686229 Si\n0.553325 0.562414 0.220484 Si\n0.446675 0.437586 0.779516 Si\n0.053325 0.062414 0.279516 Si\n0.946675 0.937586 0.720484 Si\n0.536793 0.562269 0.375996 Si\n0.463207 0.437731 0.624004 Si\n0.036793 0.062269 0.124004 Si\n0.963207 0.937731 0.875996 Si\n0.324294 0.527895 0.423225 Si\n0.675706 0.472105 0.576775 Si\n0.824294 0.027895 0.076775 Si\n0.175706 0.972105 0.923225 Si\n0.186718 0.555794 0.304319 Si\n0.813282 0.444206 0.695681 Si\n0.686718 0.055794 0.195681 Si\n0.313282 0.944206 0.804319 Si\n0.180659 0.328619 0.074531 Si\n0.819341 0.671381 0.925469 Si\n0.680659 0.828619 0.425469 Si\n0.319341 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"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.6982993690291477,
"density_atomic": 0.051065242616359426,
"volume": 5639.843957340475,
"volume_molar": 11.7930326998402,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.82866243,
"energy_per_atom": -8.363988411215278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.92466243,
"band_gap": 5.7088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.444000Z",
"spacegroup": 14
},
{
"id": "mp-1195265",
"created_at": "2022-09-04T14:47:39.613329Z",
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"elements": [
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Cl\n0.911843 0.750000 0.272575 Cl\n0.588157 0.750000 0.772575 Cl\n0.088157 0.250000 0.727425 Cl\n0.411843 0.250000 0.227425 Cl\n0.831647 0.915940 0.027674 Cl\n0.668353 0.584060 0.527674 Cl\n0.168353 0.415940 0.972326 Cl\n0.331647 0.084060 0.472326 Cl\n0.168353 0.084060 0.972326 Cl\n0.331647 0.415940 0.472326 Cl\n0.831647 0.584060 0.027674 Cl\n0.668353 0.915940 0.527674 Cl\n",
"nsites": 272,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8015062265447945,
"density_atomic": 0.0810246491191675,
"volume": 3357.003121358222,
"volume_molar": 7.432479900212711,
"formula_full": "C256 Cl16",
"formula_reduced": "C16Cl",
"formula_anonymous": "AB16",
"energy": -2315.06746391,
"energy_per_atom": -8.511277440845587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2305.24346391,
"band_gap": 1.3189000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.564000Z",
"spacegroup": 62
},
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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"nsites": 336,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
"energy_per_atom": -6.76790845029762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2157.9052393,
"band_gap": 6.7783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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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-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-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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H\n0.371371 0.867162 0.970988 H\n0.867163 0.970989 0.371374 H\n0.188348 0.643578 0.138570 H\n0.643578 0.138571 0.188348 H\n0.138570 0.188348 0.643578 H\n0.811652 0.356422 0.861430 H\n0.356422 0.861429 0.811652 H\n0.861430 0.811652 0.356422 H\n0.132810 0.581326 0.210986 H\n0.581325 0.210987 0.132810 H\n0.210986 0.132810 0.581326 H\n0.867190 0.418674 0.789014 H\n0.418675 0.789013 0.867190 H\n0.789014 0.867190 0.418674 H\n0.143369 0.660262 0.305091 H\n0.660262 0.305092 0.143369 H\n0.305091 0.143369 0.660262 H\n0.856631 0.339738 0.694909 H\n0.339738 0.694908 0.856631 H\n0.694909 0.856631 0.339738 H\n0.186569 0.730679 0.231403 H\n0.730678 0.231403 0.186569 H\n0.231403 0.186569 0.730679 H\n0.813431 0.269321 0.768597 H\n0.269322 0.768597 0.813431 H\n0.768597 0.813431 0.269321 H\n0.066345 0.817701 0.233410 H\n0.817705 0.233408 0.066347 H\n0.233409 0.066345 0.817701 H\n0.933655 0.182299 0.766590 H\n0.182295 0.766592 0.933653 H\n0.766591 0.933655 0.182299 H\n0.025072 0.753567 0.315082 H\n0.753568 0.315081 0.025073 H\n0.315082 0.025072 0.753567 H\n0.974928 0.246433 0.684918 H\n0.246432 0.684919 0.974927 H\n0.684918 0.974928 0.246433 H\n0.955765 0.698610 0.236269 H\n0.698610 0.236270 0.955764 H\n0.236269 0.955764 0.698611 H\n0.044235 0.301390 0.763731 H\n0.301390 0.763730 0.044236 H\n0.763731 0.044236 0.301389 H\n0.971000 0.783706 0.165195 H\n0.783705 0.165196 0.971000 H\n0.165195 0.971000 0.783706 H\n0.029000 0.216294 0.834805 H\n0.216295 0.834804 0.029000 H\n0.834805 0.029000 0.216294 H\n0.334706 0.005871 0.286090 C\n0.005878 0.286089 0.334702 C\n0.286092 0.334703 0.005874 C\n0.665294 0.994129 0.713910 C\n0.994122 0.713911 0.665298 C\n0.713908 0.665297 0.994126 C\n0.497350 0.003073 0.163920 C\n0.003073 0.163920 0.497351 C\n0.163920 0.497350 0.003073 C\n0.502650 0.996927 0.836080 C\n0.996927 0.836080 0.502649 C\n0.836080 0.502650 0.996927 C\n0.495445 0.053762 0.322154 C\n0.053763 0.322153 0.495445 C\n0.322153 0.495446 0.053762 C\n0.504555 0.946238 0.677846 C\n0.946237 0.677847 0.504555 C\n0.677847 0.504554 0.946238 C\n0.494162 0.882051 0.312714 C\n0.882053 0.312714 0.494160 C\n0.312714 0.494161 0.882052 C\n0.505838 0.117949 0.687286 C\n0.117947 0.687286 0.505840 C\n0.687286 0.505839 0.117948 C\n0.348543 0.978209 0.472778 C\n0.978208 0.472778 0.348543 C\n0.472778 0.348543 0.978208 C\n0.651457 0.021791 0.527222 C\n0.021792 0.527222 0.651457 C\n0.527222 0.651457 0.021792 C\n0.186419 0.994486 0.424837 C\n0.994486 0.424838 0.186418 C\n0.424837 0.186419 0.994485 C\n0.813581 0.005514 0.575163 C\n0.005514 0.575162 0.813582 C\n0.575163 0.813581 0.005515 C\n0.301811 0.845256 0.405655 C\n0.845257 0.405654 0.301810 C\n0.405656 0.301810 0.845255 C\n0.698189 0.154744 0.594345 C\n0.154743 0.594346 0.698190 C\n0.594344 0.698190 0.154745 C\n0.311898 0.010627 0.105532 C\n0.010629 0.105532 0.311897 C\n0.105534 0.311897 0.010629 C\n0.688102 0.989373 0.894468 C\n0.989371 0.894468 0.688103 C\n0.894466 0.688103 0.989371 C\n0.191179 0.940495 0.234158 C\n0.940495 0.234157 0.191178 C\n0.234158 0.191178 0.940495 C\n0.808821 0.059505 0.765842 C\n0.059505 0.765843 0.808822 C\n0.765842 0.808822 0.059505 C\n0.355239 0.849911 0.197829 C\n0.849913 0.197829 0.355239 C\n0.197828 0.355240 0.849912 C\n0.644761 0.150089 0.802171 C\n0.150087 0.802171 0.644761 C\n0.802172 0.644760 0.150088 C\n0.369608 0.369599 0.369600 C\n0.630392 0.630401 0.630400 C\n0.346483 0.542787 0.267288 C\n0.542793 0.267286 0.346480 C\n0.267288 0.346481 0.542788 C\n0.653517 0.457213 0.732712 C\n0.457207 0.732714 0.653520 C\n0.732712 0.653519 0.457212 C\n0.469426 0.413892 0.200171 C\n0.413893 0.200172 0.469424 C\n0.200175 0.469423 0.413891 C\n0.530574 0.586108 0.799829 C\n0.586107 0.799828 0.530576 C\n0.799825 0.530577 0.586109 C\n0.500747 0.489464 0.333800 C\n0.489466 0.333801 0.500745 C\n0.333802 0.500744 0.489462 C\n0.499253 0.510536 0.666200 C\n0.510534 0.666199 0.499255 C\n0.666198 0.499256 0.510538 C\n0.058458 0.677100 0.143335 C\n0.677097 0.143337 0.058456 C\n0.143335 0.058458 0.677100 C\n0.941542 0.322900 0.856665 C\n0.322903 0.856663 0.941544 C\n0.856665 0.941542 0.322900 C\n0.134057 0.644061 0.183147 C\n0.644062 0.183145 0.134058 C\n0.183147 0.134057 0.644061 C\n0.865943 0.355939 0.816853 C\n0.355938 0.816855 0.865942 C\n0.816853 0.865943 0.355939 C\n0.135432 0.697307 0.247142 C\n0.697309 0.247141 0.135432 C\n0.247142 0.135431 0.697308 C\n0.864568 0.302693 0.752858 C\n0.302691 0.752859 0.864568 C\n0.752858 0.864569 0.302692 C\n0.055359 0.755419 0.253054 C\n0.755416 0.253056 0.055358 C\n0.253054 0.055358 0.755419 C\n0.944641 0.244581 0.746946 C\n0.244584 0.746944 0.944642 C\n0.746946 0.944642 0.244581 C\n0.002647 0.731177 0.199260 C\n0.731183 0.199256 0.002648 C\n0.199259 0.002647 0.731177 C\n0.997353 0.268823 0.800740 C\n0.268817 0.800744 0.997352 C\n0.800741 0.997353 0.268823 C\n0.187001 0.186990 0.186989 S\n0.812999 0.813010 0.813011 S\n0.229923 0.205273 0.375127 S\n0.205290 0.375126 0.229906 S\n0.375140 0.229907 0.205273 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
}
]
}