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{
"id": "mp-1204603",
"created_at": "2022-09-04T14:45:27.007244Z",
"structure_string": "Si40 Bi4 Te8 H292 C100\n1.0\n-9.861174 0.000000 0.130632\n0.028300 0.000000 -18.636809\n0.000000 -32.734584 0.000000\nSi Bi Te H C\n40 4 8 292 100\ndirect\n0.096815 0.386445 0.236488 Si\n0.596815 0.886445 0.263512 Si\n0.903185 0.613555 0.763512 Si\n0.403185 0.113555 0.736488 Si\n0.148604 0.511088 0.226080 Si\n0.648604 0.011088 0.273920 Si\n0.851396 0.488912 0.773920 Si\n0.351396 0.988912 0.726080 Si\n0.893335 0.353389 0.199917 Si\n0.393335 0.853389 0.300083 Si\n0.106665 0.646611 0.800083 Si\n0.606665 0.146611 0.699917 Si\n0.278438 0.308826 0.218993 Si\n0.778438 0.808826 0.281007 Si\n0.721562 0.691174 0.781007 Si\n0.221562 0.191174 0.718993 Si\n0.237064 0.197822 0.448814 Si\n0.737064 0.697822 0.051186 Si\n0.762936 0.802178 0.551186 Si\n0.262936 0.302178 0.948814 Si\n0.139360 0.124459 0.396035 Si\n0.639360 0.624459 0.103965 Si\n0.860640 0.875541 0.603965 Si\n0.360640 0.375541 0.896035 Si\n0.149592 0.169305 0.516279 Si\n0.649592 0.669305 0.983721 Si\n0.850408 0.830695 0.483721 Si\n0.350408 0.330695 0.016279 Si\n0.480190 0.200642 0.449431 Si\n0.980190 0.700642 0.050569 Si\n0.519810 0.799358 0.550569 Si\n0.019810 0.299358 0.949431 Si\n0.150855 0.557548 0.409270 Si\n0.650855 0.057548 0.090730 Si\n0.849145 0.442452 0.590730 Si\n0.349145 0.942452 0.909270 Si\n0.468029 0.520778 0.386839 Si\n0.968029 0.020778 0.113161 Si\n0.531971 0.479222 0.613161 Si\n0.031971 0.979222 0.886839 Si\n0.259042 0.381906 0.364910 Bi\n0.759042 0.881906 0.135090 Bi\n0.740958 0.618094 0.635090 Bi\n0.240958 0.118094 0.864910 Bi\n0.016848 0.368917 0.311006 Te\n0.516848 0.868917 0.188994 Te\n0.983152 0.631083 0.688994 Te\n0.483152 0.131083 0.811006 Te\n0.142265 0.326477 0.441505 Te\n0.642265 0.826477 0.058495 Te\n0.857735 0.673523 0.558495 Te\n0.357735 0.173523 0.941505 Te\n0.351581 0.524235 0.271617 H\n0.851581 0.024235 0.228383 H\n0.648419 0.475765 0.728383 H\n0.148419 0.975765 0.771617 H\n0.350976 0.590853 0.232709 H\n0.850976 0.090853 0.267291 H\n0.649024 0.409147 0.767291 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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-1201857",
"created_at": "2022-09-04T14:41:54.578635Z",
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"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
},
{
"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 0.964661 0.687884 H\n0.964661 0.687884 0.439256 H\n0.687884 0.439256 0.964661 H\n0.483378 0.116649 0.295580 H\n0.116650 0.295580 0.483377 H\n0.295580 0.483378 0.116650 H\n0.516622 0.883351 0.704420 H\n0.883350 0.704420 0.516623 H\n0.704420 0.516622 0.883350 H\n0.474725 0.865449 0.376730 H\n0.865450 0.376730 0.474724 H\n0.376730 0.474725 0.865449 H\n0.525275 0.134551 0.623270 H\n0.134550 0.623270 0.525276 H\n0.623270 0.525275 0.134551 H\n0.482916 0.835790 0.281112 H\n0.835792 0.281112 0.482915 H\n0.281112 0.482915 0.835791 H\n0.517084 0.164210 0.718888 H\n0.164208 0.718888 0.517085 H\n0.718888 0.517085 0.164209 H\n0.559538 0.880900 0.304730 H\n0.880902 0.304729 0.559536 H\n0.304729 0.559537 0.880901 H\n0.440462 0.119100 0.695270 H\n0.119098 0.695271 0.440464 H\n0.695271 0.440463 0.119099 H\n0.346674 0.042380 0.472940 H\n0.042380 0.472940 0.346674 H\n0.472939 0.346675 0.042380 H\n0.653326 0.957620 0.527060 H\n0.957620 0.527060 0.653326 H\n0.527061 0.653325 0.957620 H\n0.317051 0.953316 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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-1199586",
"created_at": "2022-09-04T14:48:18.864025Z",
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"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
},
{
"id": "mp-1198280",
"created_at": "2022-09-04T14:39:25.379436Z",
"structure_string": "Li16 H256 Pt8 C96 O16\n1.0\n0.000000 -15.065184 0.000000\n-15.656138 -0.000000 0.000000\n0.000000 0.000000 -17.001664\nLi H Pt C O\n16 256 8 96 16\ndirect\n0.995847 0.372778 0.014411 Li\n0.504153 0.872778 0.985589 Li\n0.495847 0.627222 0.485589 Li\n0.004153 0.127222 0.514411 Li\n0.004153 0.627222 0.985589 Li\n0.495847 0.127222 0.014411 Li\n0.504153 0.372778 0.514411 Li\n0.995847 0.872778 0.485589 Li\n0.101581 0.505652 0.073226 Li\n0.398419 0.005652 0.926774 Li\n0.601581 0.494348 0.426774 Li\n0.898419 0.994348 0.573226 Li\n0.898419 0.494348 0.926774 Li\n0.601581 0.994348 0.073226 Li\n0.398419 0.505652 0.573226 Li\n0.101581 0.005652 0.426774 Li\n0.925511 0.398685 0.847864 H\n0.574489 0.898685 0.152136 H\n0.425511 0.601315 0.652136 H\n0.074489 0.101315 0.347864 H\n0.074489 0.601315 0.152136 H\n0.425511 0.101315 0.847864 H\n0.574489 0.398685 0.347864 H\n0.925511 0.898685 0.652136 H\n0.032814 0.372619 0.817813 H\n0.467186 0.872619 0.182187 H\n0.532814 0.627381 0.682187 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H\n0.204587 0.148679 0.764316 H\n0.795413 0.351321 0.264316 H\n0.704587 0.851321 0.735684 H\n0.704587 0.351321 0.764316 H\n0.795413 0.851321 0.235684 H\n0.204587 0.648679 0.735684 H\n0.295413 0.148679 0.264316 H\n0.269267 0.505033 0.276737 H\n0.230733 0.005033 0.723263 H\n0.769267 0.494967 0.223263 H\n0.730733 0.994967 0.776737 H\n0.730733 0.494967 0.723263 H\n0.769267 0.994967 0.276737 H\n0.230733 0.505033 0.776737 H\n0.269267 0.005033 0.223263 H\n0.158632 0.469563 0.259947 H\n0.341368 0.969563 0.740053 H\n0.658632 0.530437 0.240053 H\n0.841368 0.030437 0.759947 H\n0.841368 0.530437 0.740053 H\n0.658632 0.030437 0.259947 H\n0.341368 0.469563 0.759947 H\n0.158632 0.969563 0.240053 H\n0.259793 0.347555 0.292085 H\n0.240207 0.847555 0.707915 H\n0.759793 0.652445 0.207915 H\n0.740207 0.152445 0.792085 H\n0.740207 0.652445 0.707915 H\n0.759793 0.152445 0.292085 H\n0.240207 0.347555 0.792085 H\n0.259793 0.847555 0.207915 H\n0.216235 0.336813 0.194853 H\n0.283765 0.836813 0.805147 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O\n0.275625 0.507578 0.660256 O\n0.224375 0.007578 0.339744 O\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Li",
"H",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Pt",
"density": 1.3825669206516862,
"density_atomic": 0.09775422948699064,
"volume": 4010.0566702555643,
"volume_molar": 6.160491256085693,
"formula_full": "Li16 H256 Pt8 C96 O16",
"formula_reduced": "Li2H32Pt(C6O)2",
"formula_anonymous": "AB2C2D12E32",
"energy": -2012.48226058,
"energy_per_atom": -5.133883317806123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2001.49026058,
"band_gap": 2.7425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.020000Z",
"spacegroup": 61
},
{
"id": "mp-1195791",
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"elements": [
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"density_atomic": 0.09025596462473696,
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"volume_molar": 6.672291172155372,
"formula_full": "Zr8 H256 C80 I8 N40",
"formula_reduced": "ZrH32C10IN5",
"formula_anonymous": "ABC5D10E32",
"energy": -2120.6957053200003,
"energy_per_atom": -5.409938023775511,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2103.22370532,
"band_gap": 3.1279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.934000Z",
"spacegroup": 61
},
{
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"nsites": 392,
"nelements": 5,
"elements": [
"Cr",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
},
{
"id": "mp-1196617",
"created_at": "2022-09-04T14:40:32.271013Z",
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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-1250639",
"created_at": "2022-09-04T14:42:58.691153Z",
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"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-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
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"nsites": 352,
"nelements": 5,
"elements": [
"P",
"H",
"C",
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],
"chemical_system": "C-Cl-H-N-P",
"density": 1.0199856029172383,
"density_atomic": 0.08986567820648259,
"volume": 3916.9570299265597,
"volume_molar": 6.701268916218544,
"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
"formula_anonymous": "AB2C4D10E27",
"energy": -1904.77709054,
"energy_per_atom": -5.411298552670455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1888.31309054,
"band_gap": 3.7096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
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"nsites": 352,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9326471736825873,
"density_atomic": 0.07382465662680372,
"volume": 4768.054686382359,
"volume_molar": 8.157356952492108,
"formula_full": "K8 Si32 H216 C72 O24",
"formula_reduced": "KSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -1839.37234836,
"energy_per_atom": -5.2254896260227275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1822.88434836,
"band_gap": 2.7486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.190000Z",
"spacegroup": 148
},
{
"id": "mp-1199791",
"created_at": "2022-09-04T14:41:30.756789Z",
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C\n0.862978 0.186131 0.839508 C\n0.637022 0.813869 0.339508 C\n0.137021 0.686131 0.660492 C\n0.637022 0.686131 0.839508 C\n0.137021 0.813869 0.160492 C\n0.362978 0.186131 0.660492 C\n0.862978 0.313869 0.339508 C\n0.394633 0.192317 0.957259 C\n0.894633 0.307683 0.042741 C\n0.605367 0.692317 0.542741 C\n0.105367 0.807683 0.457259 C\n0.605367 0.807683 0.042741 C\n0.105367 0.692317 0.957259 C\n0.394633 0.307683 0.457259 C\n0.894633 0.192317 0.542741 C\n0.126205 0.187729 0.975953 C\n0.626205 0.312271 0.024047 C\n0.873795 0.687729 0.524047 C\n0.373795 0.812271 0.475953 C\n0.873795 0.812271 0.024047 C\n0.373795 0.687729 0.975953 C\n0.126205 0.312271 0.475953 C\n0.626205 0.187729 0.524047 C\n0.001630 0.011608 0.085069 C\n0.501630 0.488392 0.914931 C\n0.998370 0.511608 0.414931 C\n0.498370 0.988392 0.585069 C\n0.998370 0.988392 0.914931 C\n0.498370 0.511608 0.085069 C\n0.001630 0.488392 0.585069 C\n0.501630 0.011608 0.414931 C\n0.855422 0.084733 0.164984 C\n0.355422 0.415267 0.835016 C\n0.144578 0.584733 0.335016 C\n0.644578 0.915267 0.664984 C\n0.144578 0.915267 0.835016 C\n0.644578 0.584733 0.164984 C\n0.855422 0.415267 0.664984 C\n0.355422 0.084733 0.335016 C\n0.456585 0.024673 0.151796 S\n0.956585 0.475327 0.848204 S\n0.543415 0.524673 0.348204 S\n0.043415 0.975327 0.651796 S\n0.543415 0.975327 0.848204 S\n0.043415 0.524673 0.151796 S\n0.456585 0.475327 0.651796 S\n0.956585 0.024673 0.348204 S\n0.440042 0.233049 0.175507 S\n0.940042 0.266951 0.824493 S\n0.559958 0.733049 0.324493 S\n0.059958 0.766951 0.675507 S\n0.559958 0.766951 0.824493 S\n0.059958 0.733049 0.175507 S\n0.440042 0.266951 0.675507 S\n0.940042 0.233049 0.324493 S\n0.276099 0.145627 0.001923 S\n0.776099 0.354373 0.998077 S\n0.723901 0.645627 0.498077 S\n0.223901 0.854373 0.501923 S\n0.723901 0.854373 0.998077 S\n0.223901 0.645627 0.001923 S\n0.276099 0.354373 0.501923 S\n0.776099 0.145627 0.498077 S\n0.026482 0.057932 0.154450 S\n0.526482 0.442068 0.845550 S\n0.973518 0.557932 0.345550 S\n0.473518 0.942068 0.654450 S\n0.973518 0.942068 0.845550 S\n0.473518 0.557932 0.154450 S\n0.026482 0.442068 0.654450 S\n0.526482 0.057932 0.345550 S\n0.779321 0.888260 0.176174 Cl\n0.279321 0.611740 0.823826 Cl\n0.220679 0.388260 0.323826 Cl\n0.720679 0.111740 0.676174 Cl\n0.220679 0.111740 0.823826 Cl\n0.720679 0.388260 0.176174 Cl\n0.779321 0.611740 0.676174 Cl\n0.279321 0.888260 0.323826 Cl\n0.745737 0.124041 0.994247 Cl\n0.245737 0.375959 0.005753 Cl\n0.254263 0.624041 0.505753 Cl\n0.754263 0.875959 0.494247 Cl\n0.254263 0.875959 0.005753 Cl\n0.754263 0.624041 0.994247 Cl\n0.745737 0.375959 0.494247 Cl\n0.245737 0.124041 0.505753 Cl\n0.318085 0.054522 0.132610 O\n0.818085 0.445478 0.867390 O\n0.681915 0.554522 0.367390 O\n0.181915 0.945478 0.632610 O\n0.681915 0.945478 0.867390 O\n0.181915 0.554522 0.132610 O\n0.318085 0.445478 0.632610 O\n0.818085 0.054522 0.367390 O\n0.322328 0.181267 0.185434 O\n0.822328 0.318733 0.814566 O\n0.677672 0.681267 0.314566 O\n0.177672 0.818733 0.685434 O\n0.677672 0.818733 0.814566 O\n0.177672 0.681267 0.185434 O\n0.322328 0.318733 0.685434 O\n0.822328 0.181267 0.314566 O\n0.301487 0.172735 0.067482 O\n0.801487 0.327265 0.932518 O\n0.698513 0.672735 0.432518 O\n0.198513 0.827265 0.567482 O\n0.698513 0.827265 0.932518 O\n0.198513 0.672735 0.067482 O\n0.301487 0.327265 0.567482 O\n0.801487 0.172735 0.432518 O\n0.098879 0.125668 0.137021 O\n0.598879 0.374332 0.862979 O\n0.901121 0.625668 0.362979 O\n0.401121 0.874332 0.637021 O\n0.901121 0.874332 0.862979 O\n0.401121 0.625668 0.137021 O\n0.098879 0.374332 0.637021 O\n0.598879 0.125668 0.362979 O\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
}
]
}