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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 H\n0.967186 0.127381 0.317813 H\n0.967186 0.627381 0.182187 H\n0.532814 0.127381 0.817813 H\n0.467186 0.372619 0.317813 H\n0.032814 0.872619 0.682187 H\n0.989676 0.324543 0.901871 H\n0.510324 0.824543 0.098129 H\n0.489676 0.675457 0.598129 H\n0.010324 0.175457 0.401871 H\n0.010324 0.675457 0.098129 H\n0.489676 0.175457 0.901871 H\n0.510324 0.324543 0.401871 H\n0.989676 0.824543 0.598129 H\n0.051148 0.626440 0.828119 H\n0.448852 0.126440 0.171881 H\n0.551148 0.373560 0.671881 H\n0.948852 0.873560 0.328119 H\n0.948852 0.373560 0.171881 H\n0.551148 0.873560 0.828119 H\n0.448852 0.626440 0.328119 H\n0.051148 0.126440 0.671881 H\n0.984670 0.542234 0.791511 H\n0.515330 0.042234 0.208489 H\n0.484670 0.457766 0.708489 H\n0.015330 0.957766 0.291511 H\n0.015330 0.457766 0.208489 H\n0.484670 0.957766 0.791511 H\n0.515330 0.542234 0.291511 H\n0.984670 0.042234 0.708489 H\n0.943135 0.611562 0.863760 H\n0.556865 0.111562 0.136240 H\n0.443135 0.388438 0.636240 H\n0.056865 0.888438 0.363760 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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 H\n0.716235 0.663187 0.305147 H\n0.783765 0.163187 0.694853 H\n0.783765 0.663187 0.805147 H\n0.716235 0.163187 0.194853 H\n0.283765 0.336813 0.694853 H\n0.216235 0.836813 0.305147 H\n0.327662 0.371516 0.210075 H\n0.172338 0.871516 0.789925 H\n0.827662 0.628484 0.289925 H\n0.672338 0.128484 0.710075 H\n0.672338 0.628484 0.789925 H\n0.827662 0.128484 0.210075 H\n0.172338 0.371516 0.710075 H\n0.327662 0.871516 0.289925 H\n0.068860 0.488190 0.922393 Pt\n0.431140 0.988190 0.077607 Pt\n0.568860 0.511810 0.577607 Pt\n0.931140 0.011810 0.422393 Pt\n0.931140 0.511810 0.077607 Pt\n0.568860 0.011810 0.922393 Pt\n0.431140 0.488190 0.422393 Pt\n0.068860 0.988190 0.577607 Pt\n0.068453 0.180173 0.053203 C\n0.431547 0.680173 0.946797 C\n0.568453 0.819827 0.446797 C\n0.931547 0.319827 0.553203 C\n0.931547 0.819827 0.946797 C\n0.568453 0.319827 0.053203 C\n0.431547 0.180173 0.553203 C\n0.068453 0.680173 0.446797 C\n0.062986 0.159467 0.140328 C\n0.437014 0.659467 0.859672 C\n0.562986 0.840533 0.359672 C\n0.937014 0.340533 0.640328 C\n0.937014 0.840533 0.859672 C\n0.562986 0.340533 0.140328 C\n0.437014 0.159467 0.640328 C\n0.062986 0.659467 0.359672 C\n0.918139 0.178344 0.002289 C\n0.581861 0.678344 0.997711 C\n0.418139 0.821656 0.497711 C\n0.081861 0.321656 0.502289 C\n0.081861 0.821656 0.997711 C\n0.418139 0.321656 0.002289 C\n0.581861 0.178344 0.502289 C\n0.918139 0.678344 0.497711 C\n0.934586 0.119253 0.932485 C\n0.565414 0.619253 0.067515 C\n0.434586 0.880747 0.567515 C\n0.065414 0.380747 0.432485 C\n0.065414 0.880747 0.067515 C\n0.434586 0.380747 0.932485 C\n0.565414 0.119253 0.432485 C\n0.934586 0.619253 0.567515 C\n0.305911 0.552524 0.143030 C\n0.194089 0.052524 0.856970 C\n0.805911 0.447476 0.356970 C\n0.694089 0.947476 0.643030 C\n0.694089 0.447476 0.856970 C\n0.805911 0.947476 0.143030 C\n0.194089 0.552524 0.643030 C\n0.305911 0.052524 0.356970 C\n0.304043 0.644606 0.171661 C\n0.195957 0.144606 0.828339 C\n0.804043 0.355394 0.328339 C\n0.695957 0.855394 0.671661 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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-1198848",
"created_at": "2022-09-04T14:45:58.785363Z",
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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-1195791",
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"nsites": 392,
"nelements": 5,
"elements": [
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"H",
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],
"chemical_system": "C-H-I-N-Zr",
"density": 1.3474031770288606,
"density_atomic": 0.09025596462473696,
"volume": 4343.203262297884,
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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
},
{
"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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0.837101 Si\n0.188865 0.787927 0.170465 Si\n0.855455 0.121039 0.503770 Si\n0.522291 0.454599 0.837100 Si\n0.787066 0.585624 0.826951 Si\n0.453430 0.918856 0.160373 Si\n0.120142 0.252272 0.493635 Si\n0.388677 0.190023 0.826942 Si\n0.055365 0.523097 0.160301 Si\n0.722035 0.856435 0.493621 Si\n0.784385 0.187302 0.826945 Si\n0.451278 0.520806 0.160275 Si\n0.117931 0.854199 0.493626 Si\n0.106464 0.228293 0.230855 Si\n0.773184 0.561714 0.564190 Si\n0.439855 0.895028 0.897504 Si\n0.746024 0.866653 0.230882 Si\n0.412662 0.200061 0.564203 Si\n0.079296 0.533367 0.897546 Si\n0.107576 0.867837 0.230910 Si\n0.774287 0.201144 0.564204 Si\n0.440919 0.534412 0.897565 Si\n0.866944 0.746918 0.766532 Si\n0.533459 0.079963 0.099896 Si\n0.200276 0.413574 0.433206 Si\n0.227380 0.108535 0.766522 Si\n0.894073 0.441501 0.099876 Si\n0.560746 0.775202 0.433201 Si\n0.865785 0.107394 0.766524 Si\n0.532501 0.440633 0.099866 Si\n0.199117 0.774081 0.433197 Si\n0.208459 0.980262 0.998234 Si\n0.874714 0.312896 0.331634 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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-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-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
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N\n0.306332 0.995904 0.692860 N\n0.806332 0.504096 0.307140 N\n0.193668 0.004096 0.192860 N\n0.518791 0.298877 0.129335 N\n0.481209 0.798877 0.370665 N\n0.981209 0.701123 0.629335 N\n0.018791 0.201123 0.870665 N\n0.481209 0.701123 0.870665 N\n0.518791 0.201123 0.629335 N\n0.018791 0.298877 0.370665 N\n0.981209 0.798877 0.129335 N\n0.401524 0.257844 0.019056 N\n0.598476 0.757844 0.480944 N\n0.098476 0.742156 0.519056 N\n0.901524 0.242156 0.980944 N\n0.598476 0.742156 0.980944 N\n0.401524 0.242156 0.519056 N\n0.901524 0.257844 0.480944 N\n0.098476 0.757844 0.019056 N\n0.406498 0.076764 0.349201 Cl\n0.593502 0.576764 0.150799 Cl\n0.093502 0.923236 0.849201 Cl\n0.906498 0.423236 0.650799 Cl\n0.593502 0.923236 0.650799 Cl\n0.406498 0.423236 0.849201 Cl\n0.906498 0.076764 0.150799 Cl\n0.093502 0.576764 0.349201 Cl\n",
"nsites": 352,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"Cl"
],
"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-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 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H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
}
]
}