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{
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"results": [
{
"id": "jvasp-34228",
"created_at": "2022-09-04T14:37:11.554174Z",
"updated_at": "2022-09-04T14:37:11.554197Z",
"structure_string": "Mg2 O2\n1.0\n1.652849 -2.862817 -0.000000\n1.652849 2.862817 0.000000\n-0.000000 0.000000 5.067749\nMg O\n2 2\ndirect\n0.333333 0.666668 0.005125 Mg\n0.666668 0.333333 0.505125 Mg\n0.333333 0.666668 0.399475 O\n0.666668 0.333333 0.899476 O\n",
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"density": 2.7909990863522074,
"density_atomic": 0.08340424055365073,
"volume": 47.959192163939846,
"volume_molar": 7.220425148678369,
"formula_full": "Mg2 O2",
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{
"id": "jvasp-36406",
"created_at": "2022-09-04T14:37:11.669441Z",
"updated_at": "2022-09-04T14:37:11.669470Z",
"structure_string": "C1 N2\n1.0\n2.464960 0.000000 -0.000000\n-0.000000 2.464960 0.000000\n-1.232480 -1.232480 2.998746\nC N\n1 2\ndirect\n0.250000 0.750000 0.500001 C\n0.612114 0.612114 0.224228 N\n0.387887 0.387887 0.775774 N\n",
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"volume": 18.220464065936795,
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"formula_full": "C1 N2",
"formula_reduced": "CN2",
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{
"id": "jvasp-35748",
"created_at": "2022-09-04T14:37:28.914163Z",
"updated_at": "2022-09-04T14:37:28.914186Z",
"structure_string": "Al2 Sb2\n1.0\n2.193487 -3.799230 -0.000000\n2.193487 3.799230 0.000000\n0.000000 -0.000000 7.238138\nAl Sb\n2 2\ndirect\n0.666668 0.333334 0.499248 Al\n0.333334 0.666668 -0.000752 Al\n0.666668 0.333334 0.125652 Sb\n0.333334 0.666668 0.625653 Sb\n",
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"elements": [
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"density": 4.094716677091791,
"density_atomic": 0.03315679055411874,
"volume": 120.63893800189052,
"volume_molar": 18.162616644607446,
"formula_full": "Al2 Sb2",
"formula_reduced": "AlSb",
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"spacegroup": 186
},
{
"id": "jvasp-41529",
"created_at": "2022-09-04T14:37:28.922182Z",
"updated_at": "2022-09-04T14:37:28.922201Z",
"structure_string": "Th2 Pt6\n1.0\n2.972690 -5.148851 0.000000\n2.972690 5.148851 -0.000000\n0.000000 0.000000 5.036293\nTh Pt\n2 6\ndirect\n0.666667 0.333333 0.250000 Th\n0.333333 0.666667 0.750000 Th\n0.839756 0.679513 0.750000 Pt\n0.839756 0.160244 0.750000 Pt\n0.320488 0.160244 0.750000 Pt\n0.160244 0.320488 0.250000 Pt\n0.160244 0.839756 0.250000 Pt\n0.679513 0.839756 0.250000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Pt"
],
"chemical_system": "Pt-Th",
"density": 17.60574388046611,
"density_atomic": 0.051890643509999515,
"volume": 154.17037559879887,
"volume_molar": 11.605446285975452,
"formula_full": "Th2 Pt6",
"formula_reduced": "ThPt3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.52472995,
"spacegroup": 194
},
{
"id": "jvasp-57525",
"created_at": "2022-09-04T14:37:30.917608Z",
"updated_at": "2022-09-04T14:37:30.917620Z",
"structure_string": "Si4 O8\n1.0\n4.107561 0.000000 0.000000\n0.000000 4.531484 0.000000\n0.000000 0.000000 5.079614\nSi O\n4 8\ndirect\n0.500000 0.250000 0.347003 Si\n0.500000 0.749999 0.652996 Si\n0.000000 0.749999 0.152997 Si\n0.000000 0.250000 0.847003 Si\n0.268814 0.919586 0.382425 O\n0.231186 0.919586 0.882425 O\n0.731186 0.080414 0.617574 O\n0.768814 0.080414 0.117574 O\n0.731186 0.580413 0.382425 O\n0.231186 0.419586 0.117574 O\n0.268814 0.419586 0.617574 O\n0.768814 0.580413 0.882425 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
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"chemical_system": "O-Si",
"density": 4.220995708092328,
"density_atomic": 0.12691883059437634,
"volume": 94.548617756739,
"volume_molar": 4.744875706620982,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.439531866666667,
"spacegroup": 60
},
{
"id": "jvasp-12003",
"created_at": "2022-09-04T14:37:28.908627Z",
"updated_at": "2022-09-04T14:37:28.908657Z",
"structure_string": "Nb2 O4\n1.0\n3.008490 -0.000027 0.000061\n-1.504269 2.605460 -0.000102\n0.000245 -0.000240 9.611081\nNb O\n2 4\ndirect\n0.666610 0.333297 0.249998 Nb\n0.333393 0.666670 0.750001 Nb\n0.666722 0.333351 0.873322 O\n0.666658 0.333276 0.626681 O\n0.333348 0.666683 0.373318 O\n0.333273 0.666619 0.126679 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Nb-O",
"density": 5.506258215798897,
"density_atomic": 0.07964312300236055,
"volume": 75.33607138713239,
"volume_molar": 7.561407103311995,
"formula_full": "Nb2 O4",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.2800188,
"spacegroup": 194
},
{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 3.4337369623570537,
"density_atomic": 0.031014545662899726,
"volume": 515.8869703882056,
"volume_molar": 19.41714969954829,
"formula_full": "Al4 Br12",
"formula_reduced": "AlBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.07416877875,
"spacegroup": 14
},
{
"id": "jvasp-59652",
"created_at": "2022-09-04T14:37:11.661639Z",
"updated_at": "2022-09-04T14:37:11.661649Z",
"structure_string": "Co12 B4\n1.0\n4.405147 0.000000 0.000000\n0.000000 5.148255 0.000000\n0.000000 0.000000 6.610213\nCo B\n12 4\ndirect\n0.650333 0.815213 0.940668 Co\n0.150332 0.684788 0.059331 Co\n0.849668 0.315213 0.559331 Co\n0.349668 0.184788 0.440669 Co\n0.866567 0.023743 0.250000 Co\n0.366566 0.476257 0.750000 Co\n0.633434 0.523744 0.250000 Co\n0.133434 0.976258 0.750000 Co\n0.650333 0.815213 0.559331 Co\n0.150332 0.684788 0.440669 Co\n0.849668 0.315213 0.940668 Co\n0.349668 0.184788 0.059331 Co\n0.561551 0.119868 0.750000 B\n0.061550 0.380132 0.250000 B\n0.938451 0.619869 0.750000 B\n0.438450 0.880133 0.250000 B\n",
"nsites": 16,
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"elements": [
"Co",
"B"
],
"chemical_system": "B-Co",
"density": 8.312478157874118,
"density_atomic": 0.1067294013255014,
"volume": 149.91183124136046,
"volume_molar": 5.6424384332802395,
"formula_full": "Co12 B4",
"formula_reduced": "Co3B",
"formula_anonymous": "AB3",
"energy_above_hull": 3.536221320833333,
"spacegroup": 62
},
{
"id": "jvasp-35840",
"created_at": "2022-09-04T14:37:31.009465Z",
"updated_at": "2022-09-04T14:37:31.009478Z",
"structure_string": "Ce2 O4\n1.0\n5.121775 0.000000 0.000000\n0.000000 5.121775 0.000000\n0.000000 0.000000 3.635133\nCe O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.811585 0.188414 0.500000 O\n0.188414 0.811585 0.500000 O\n0.311586 0.311586 0.000000 O\n0.688413 0.688413 0.000000 O\n",
"nsites": 6,
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"elements": [
"Ce",
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"chemical_system": "Ce-O",
"density": 5.994266019091119,
"density_atomic": 0.0629201795528212,
"volume": 95.35891414554892,
"volume_molar": 9.571080061754179,
"formula_full": "Ce2 O4",
"formula_reduced": "CeO2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9129911666666666,
"spacegroup": 136
},
{
"id": "jvasp-37705",
"created_at": "2022-09-04T14:37:31.103151Z",
"updated_at": "2022-09-04T14:37:31.103167Z",
"structure_string": "Pb2 Se4\n1.0\n-3.245095 3.245095 3.911471\n3.245095 -3.245095 3.911471\n3.245095 3.245095 -3.911471\nPb Se\n2 4\ndirect\n0.250001 0.250001 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.631492 0.131492 0.762982 Se\n0.368508 0.868509 0.237018 Se\n0.868509 0.631491 0.500001 Se\n0.131492 0.368510 0.500001 Se\n",
"nsites": 6,
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"elements": [
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"density": 7.359694366065225,
"density_atomic": 0.036416341563053393,
"volume": 164.76119627808433,
"volume_molar": 16.536918596210196,
"formula_full": "Pb2 Se4",
"formula_reduced": "PbSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7772591844444444,
"spacegroup": 140
},
{
"id": "jvasp-102247",
"created_at": "2022-09-04T14:37:10.963945Z",
"updated_at": "2022-09-04T14:37:10.963967Z",
"structure_string": "Mn1 O2\n1.0\n2.880169 -0.000000 -0.000000\n-1.440085 2.494300 0.000000\n0.000000 0.000000 4.458231\nMn O\n1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.666668 0.333333 0.286108 O\n0.333334 0.666667 0.713892 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.507375575343272,
"density_atomic": 0.09366816859623871,
"volume": 32.027956187887575,
"volume_molar": 6.429228680619067,
"formula_full": "Mn1 O2",
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"spacegroup": 164
},
{
"id": "jvasp-79436",
"created_at": "2022-09-04T14:37:13.089677Z",
"updated_at": "2022-09-04T14:37:13.089702Z",
"structure_string": "Ce3 Ga1\n1.0\n4.623200 -0.000000 -0.000000\n0.000000 4.623200 -0.000000\n0.000000 0.000000 4.623200\nCe Ga\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ga\n",
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"density": 8.235311992517484,
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"volume": 98.81617619916797,
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"formula_full": "Ce3 Ga1",
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"spacegroup": 221
}
]
}