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"elements": [
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"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,
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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,
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"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": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1199586",
"created_at": "2022-09-04T14:48:18.864025Z",
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"nelements": 5,
"elements": [
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"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,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"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-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
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"nsites": 252,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
"volume_molar": 9.05439559016523,
"formula_full": "La24 Mo48 O180",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"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-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
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"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
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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-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-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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"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-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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"formula_full": "Si96 H96 O144",
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"updated_at": "2021-11-28T01:37:44.423000Z",
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},
{
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"created_at": "2022-09-04T14:48:30.244367Z",
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"nelements": 2,
"elements": [
"C",
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],
"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",
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"updated_at": "2021-11-28T01:39:53.564000Z",
"spacegroup": 62
}
]
}