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{
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{
"id": "jvasp-29300",
"created_at": "2022-09-04T14:38:01.082741Z",
"updated_at": "2022-09-04T14:38:01.082770Z",
"structure_string": "Cu2 H4 O4\n1.0\n2.850422 0.000000 -0.793022\n-0.000000 5.587180 0.000000\n-0.040781 -0.000000 5.372681\nCu H O\n2 4 4\ndirect\n0.832401 0.239867 0.664804 Cu\n0.167598 0.739867 0.335196 Cu\n0.487817 0.443315 0.975635 H\n0.512182 0.943315 0.024366 H\n0.133482 0.212700 0.266964 H\n0.866518 0.712700 0.733036 H\n0.461853 0.272638 0.923707 O\n0.538146 0.772638 0.076294 O\n0.218989 0.134781 0.437979 O\n0.781010 0.634781 0.562021 O\n",
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"volume": 85.38366408035482,
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"formula_full": "Cu2 H4 O4",
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{
"id": "jvasp-38411",
"created_at": "2022-09-04T14:38:01.649867Z",
"updated_at": "2022-09-04T14:38:01.649898Z",
"structure_string": "Pr2 B4 Ru4\n1.0\n-3.256071 4.607242 0.000000\n-3.256071 -4.607242 0.000000\n3.256071 0.000000 5.035063\nPr B Ru\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.499999 Pr\n0.680815 0.319185 0.000000 B\n0.319185 0.680815 0.000000 B\n0.930816 0.069184 0.499999 B\n0.569184 0.430816 0.499999 B\n0.613465 0.113465 0.226930 Ru\n0.636539 0.636539 0.273080 Ru\n0.363459 0.363459 0.726918 Ru\n0.886534 0.386535 0.773069 Ru\n",
"nsites": 10,
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"formula_full": "Pr2 B4 Ru4",
"formula_reduced": "Pr(BRu)2",
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},
{
"id": "jvasp-16252",
"created_at": "2022-09-04T14:38:01.345909Z",
"updated_at": "2022-09-04T14:38:01.345934Z",
"structure_string": "Y2 Al1 Si2\n1.0\n3.804425 -0.000000 1.482031\n1.162745 4.825229 2.639255\n0.001026 0.001707 5.621430\nY Al Si\n2 1 2\ndirect\n0.788476 0.711525 0.711524 Y\n0.211524 0.288476 0.288476 Y\n0.000000 0.000000 0.000000 Al\n0.500001 0.290137 0.709863 Si\n0.500000 0.709863 0.290137 Si\n",
"nsites": 5,
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"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Si-Y",
"density": 4.200171009977116,
"density_atomic": 0.04846261921286604,
"volume": 103.17230230661121,
"volume_molar": 12.42636254047371,
"formula_full": "Y2 Al1 Si2",
"formula_reduced": "Y2AlSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.78574818,
"spacegroup": 71
},
{
"id": "jvasp-9603",
"created_at": "2022-09-04T14:37:58.149874Z",
"updated_at": "2022-09-04T14:37:58.149907Z",
"structure_string": "Si4 N4 O2\n1.0\n4.893879 -0.000000 0.000000\n0.000000 4.712626 -2.349608\n0.000000 -0.013274 5.265865\nSi N O\n4 4 2\ndirect\n0.728762 0.024405 0.671499 Si\n0.228762 0.975597 0.328500 Si\n0.228762 0.328502 0.975595 Si\n0.728762 0.671500 0.024404 Si\n0.383528 0.092728 0.658982 N\n0.883528 0.907274 0.341017 N\n0.883528 0.341018 0.907272 N\n0.383528 0.658983 0.092727 N\n0.782700 0.783899 0.783897 O\n0.282699 0.216103 0.216102 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Si",
"density": 2.7430696369109797,
"density_atomic": 0.08244422488300841,
"volume": 121.29412356281343,
"volume_molar": 7.304502854560951,
"formula_full": "Si4 N4 O2",
"formula_reduced": "Si2N2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.69878744,
"spacegroup": 36
},
{
"id": "jvasp-16253",
"created_at": "2022-09-04T14:38:08.895417Z",
"updated_at": "2022-09-04T14:38:08.895432Z",
"structure_string": "Ho2 Al1 Si2\n1.0\n3.789844 0.000000 1.477458\n1.167750 4.794406 2.604006\n0.007774 0.015179 5.579472\nHo Al Si\n2 1 2\ndirect\n0.788327 0.711672 0.711672 Ho\n0.211671 0.288329 0.288329 Ho\n0.000000 0.000000 0.000000 Al\n0.499999 0.290132 0.709868 Si\n0.499999 0.709869 0.290132 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Si"
],
"chemical_system": "Al-Ho-Si",
"density": 6.776881095765127,
"density_atomic": 0.0494068155705385,
"volume": 101.20061255236052,
"volume_molar": 12.188886675770759,
"formula_full": "Ho2 Al1 Si2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 2.1502962266666668,
"spacegroup": 71
},
{
"id": "jvasp-29282",
"created_at": "2022-09-04T14:37:59.942155Z",
"updated_at": "2022-09-04T14:37:59.942171Z",
"structure_string": "Zn2 C4 N4\n1.0\n5.821477 0.000000 0.000000\n0.000000 5.976425 0.000000\n0.000000 -0.000000 5.976425\nZn C N\n2 4 4\ndirect\n0.259489 0.250000 0.250000 Zn\n0.759489 0.749999 0.749999 Zn\n0.442588 0.050986 0.449014 C\n0.442588 0.449014 0.050986 C\n0.942588 0.949013 0.949013 C\n0.942588 0.550985 0.550985 C\n0.052669 0.063674 0.063674 N\n0.052669 0.436325 0.436325 N\n0.552669 0.563674 0.936325 N\n0.552669 0.936325 0.563674 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"C",
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],
"chemical_system": "C-N-Zn",
"density": 1.87582817378603,
"density_atomic": 0.04809322121736968,
"volume": 207.92951162082548,
"volume_molar": 12.521807871386669,
"formula_full": "Zn2 C4 N4",
"formula_reduced": "Zn(CN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 102
},
{
"id": "jvasp-14087",
"created_at": "2022-09-04T14:38:01.965328Z",
"updated_at": "2022-09-04T14:38:01.965356Z",
"structure_string": "Pu1 Fe2 Si2\n1.0\n3.695318 -0.000000 -1.366804\n-0.505546 3.660573 -1.366804\n-0.082713 -0.094921 5.455146\nPu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.750000 0.500001 Fe\n0.750001 0.250000 0.500001 Fe\n0.630026 0.630026 0.260054 Si\n0.369974 0.369974 0.739949 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Pu-Si",
"density": 9.390153992756375,
"density_atomic": 0.06865038098047276,
"volume": 72.83280775123774,
"volume_molar": 8.772188404479456,
"formula_full": "Pu1 Fe2 Si2",
"formula_reduced": "Pu(FeSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.38332164,
"spacegroup": 139
},
{
"id": "jvasp-108083",
"created_at": "2022-09-04T14:38:09.100589Z",
"updated_at": "2022-09-04T14:38:09.100621Z",
"structure_string": "Sb2 Te2 Se1\n1.0\n4.109747 -0.042374 9.397080\n1.930913 3.628138 9.397080\n-0.071384 -0.042374 10.256219\nSb Te Se\n2 2 1\ndirect\n0.400287 0.400288 0.400286 Sb\n0.596788 0.596790 0.596787 Sb\n0.792105 0.792107 0.792104 Te\n0.997119 0.997122 0.997117 Te\n0.213699 0.213700 0.213699 Se\n",
"nsites": 5,
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Sb-Se-Te",
"density": 6.106178578413773,
"density_atomic": 0.03182754026243954,
"volume": 157.09665147767083,
"volume_molar": 18.921162962463917,
"formula_full": "Sb2 Te2 Se1",
"formula_reduced": "Sb2Te2Se",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.33593622,
"spacegroup": 160
},
{
"id": "jvasp-15112",
"created_at": "2022-09-04T14:37:03.494763Z",
"updated_at": "2022-09-04T14:37:03.494777Z",
"structure_string": "Sr1 Mn2 Sb2\n1.0\n2.221383 -3.847547 -0.000000\n2.221383 3.847547 0.000000\n-0.000000 -0.000000 7.906122\nSr Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.611566 Mn\n0.666666 0.333332 0.388434 Mn\n0.333332 0.666666 0.269530 Sb\n0.666666 0.333332 0.730470 Sb\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 5.418794071734434,
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"volume": 135.14528080410722,
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"formula_full": "Sr1 Mn2 Sb2",
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"spacegroup": 164
},
{
"id": "jvasp-107583",
"created_at": "2022-09-04T14:36:58.660989Z",
"updated_at": "2022-09-04T14:36:58.661013Z",
"structure_string": "Ba2 Mn4 N4\n1.0\n4.397121 -0.000000 4.720846\n4.397122 4.397121 0.000000\n0.000000 -0.000000 9.441692\nBa Mn N\n2 4 4\ndirect\n-0.000000 0.000000 0.250000 Ba\n-0.000000 0.000000 0.750000 Ba\n0.729057 0.500000 0.635472 Mn\n0.270942 0.500000 0.364528 Mn\n0.270942 0.229057 0.864528 Mn\n0.729057 0.770942 0.135472 Mn\n0.680342 0.500000 0.159829 N\n0.319657 0.500000 0.840171 N\n0.319657 0.180343 0.340171 N\n0.680342 0.819657 0.659829 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.006876536673334,
"density_atomic": 0.054778903840769215,
"volume": 182.55202822363702,
"volume_molar": 10.99354009986235,
"formula_full": "Ba2 Mn4 N4",
"formula_reduced": "Ba(MnN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 140
},
{
"id": "jvasp-16041",
"created_at": "2022-09-04T14:37:02.089872Z",
"updated_at": "2022-09-04T14:37:02.089901Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n1.943805 -3.366769 -0.000000\n1.943805 3.366769 0.000000\n-0.000000 -0.000000 6.591863\nMn Zn As\n2 1 2\ndirect\n0.666666 0.333332 0.613750 Mn\n0.333332 0.666666 0.386250 Mn\n0.000000 0.000000 0.000000 Zn\n0.333332 0.666666 0.754648 As\n0.666666 0.333332 0.245351 As\n",
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"elements": [
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"density_atomic": 0.05795165208095568,
"volume": 86.27881726331529,
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"formula_full": "Mn2 Zn1 As2",
"formula_reduced": "Mn2ZnAs2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-85215",
"created_at": "2022-09-04T14:37:07.297087Z",
"updated_at": "2022-09-04T14:37:07.297112Z",
"structure_string": "Eu1 Co2 As2\n1.0\n3.819204 -0.000015 -1.235063\n-0.399497 3.798175 -1.235242\n-0.235459 -0.261122 5.794486\nEu Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.249993 0.749953 0.500000 Co\n0.750005 0.250045 0.500001 Co\n0.367561 0.367502 0.735119 As\n0.632437 0.632496 0.264882 As\n",
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],
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"density_atomic": 0.06128235678303497,
"volume": 81.58955142182405,
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"formula_full": "Eu1 Co2 As2",
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"spacegroup": 139
}
]
}