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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=1553",
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"results": [
{
"id": "jvasp-106477",
"created_at": "2022-09-04T14:36:48.580018Z",
"updated_at": "2022-09-04T14:36:48.580041Z",
"structure_string": "P2 Br2\n1.0\n3.510838 -0.110963 -0.206340\n-1.655740 5.398192 -0.543824\n0.337748 -0.162799 5.781450\nP Br\n2 2\ndirect\n0.215515 0.431698 0.373149 P\n0.784486 0.568302 0.626852 P\n0.603264 0.214807 0.801470 Br\n0.396737 0.785193 0.198530 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-P",
"density": 3.3926395078930045,
"density_atomic": 0.03685311157620462,
"volume": 108.53900332754336,
"volume_molar": 16.340928899714363,
"formula_full": "P2 Br2",
"formula_reduced": "PBr",
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{
"id": "jvasp-117837",
"created_at": "2022-09-04T14:38:28.952807Z",
"updated_at": "2022-09-04T14:38:28.952837Z",
"structure_string": "P1 Br1\n1.0\n7.408481 0.000000 0.000000\n0.000000 7.408481 0.000000\n0.000000 0.000000 10.583545\nP Br\n1 1\ndirect\n0.000000 0.000000 0.111393 P\n0.000000 0.000000 0.888607 Br\n",
"nsites": 2,
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"density": 0.31695969866660945,
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"volume": 580.8841193146079,
"volume_molar": 174.90829658806018,
"formula_full": "P1 Br1",
"formula_reduced": "PBr",
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"energy_above_hull": 1.5193598025,
"spacegroup": 99
},
{
"id": "jvasp-117839",
"created_at": "2022-09-04T14:38:47.531572Z",
"updated_at": "2022-09-04T14:38:47.531598Z",
"structure_string": "P2 Br2\n1.0\n7.644966 -0.271926 -2.916699\n4.320168 -4.637121 -2.009370\n1.930390 -3.292828 -4.178526\nP Br\n2 2\ndirect\n0.668282 0.834594 -0.018549 P\n0.549189 0.454436 0.218073 P\n0.901584 0.052071 0.102869 Br\n0.315786 0.142604 0.190837 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.3758941482802065,
"density_atomic": 0.03667121231907507,
"volume": 109.07738651223542,
"volume_molar": 16.42198438274018,
"formula_full": "P2 Br2",
"formula_reduced": "PBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.8840298025000002,
"spacegroup": 4
},
{
"id": "jvasp-8441",
"created_at": "2022-09-04T14:37:10.387969Z",
"updated_at": "2022-09-04T14:37:10.387989Z",
"structure_string": "Pb2 O4\n1.0\n5.040568 0.000000 0.000000\n-0.000000 5.040568 0.000000\n0.000000 0.000000 3.465883\nPb O\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.307336 0.307336 0.000000 O\n0.807336 0.192664 0.500000 O\n0.192664 0.807336 0.500000 O\n0.692665 0.692665 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.021219206384991,
"density_atomic": 0.06813627648605283,
"volume": 88.05881843614057,
"volume_molar": 8.838376663028694,
"formula_full": "Pb2 O4",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1848792733333338,
"spacegroup": 136
},
{
"id": "jvasp-17616",
"created_at": "2022-09-04T14:38:12.490969Z",
"updated_at": "2022-09-04T14:38:12.490987Z",
"structure_string": "Pb1 O2\n1.0\n3.304913 -0.000000 1.908093\n1.101638 3.115902 1.908093\n-0.000000 0.000000 3.816185\nPb O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.750000 0.749999 0.750000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 10.107292927142996,
"density_atomic": 0.07633927184940988,
"volume": 39.29825275145313,
"volume_molar": 7.888653656376935,
"formula_full": "Pb1 O2",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.2110826066666671,
"spacegroup": 225
},
{
"id": "jvasp-59671",
"created_at": "2022-09-04T14:37:39.454952Z",
"updated_at": "2022-09-04T14:37:39.454971Z",
"structure_string": "Pb4 O8\n1.0\n5.115109 0.000000 0.000000\n-0.000000 5.549576 0.000000\n0.000000 0.000000 6.010598\nPb O\n4 8\ndirect\n0.500000 0.750001 0.181936 Pb\n0.000000 0.250000 0.318065 Pb\n0.500000 0.250000 0.818065 Pb\n0.000000 0.750001 0.681936 Pb\n0.265038 0.430514 0.091544 O\n0.765038 0.569487 0.408456 O\n0.234962 0.930514 0.408456 O\n0.734963 0.069487 0.091544 O\n0.265038 0.930514 0.908456 O\n0.765038 0.069487 0.591544 O\n0.234962 0.430514 0.591544 O\n0.734963 0.569487 0.908456 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.311844324383182,
"density_atomic": 0.07033133603850235,
"volume": 170.62095896245583,
"volume_molar": 8.562528595650772,
"formula_full": "Pb4 O8",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.183692606666667,
"spacegroup": 60
},
{
"id": "jvasp-29376",
"created_at": "2022-09-04T14:37:07.412734Z",
"updated_at": "2022-09-04T14:37:07.412754Z",
"structure_string": "Pb4 O4\n1.0\n5.961250 -0.001342 0.000442\n-0.001141 5.556011 0.000275\n0.000466 0.000171 4.813886\nPb O\n4 4\ndirect\n0.729471 0.510768 0.190052 Pb\n0.270532 0.010582 0.190184 Pb\n0.270529 0.489232 0.690191 Pb\n0.729469 0.989420 0.690059 Pb\n0.638672 0.911475 0.190327 O\n0.361316 0.411364 0.190432 O\n0.638684 0.588634 0.690324 O\n0.361329 0.088526 0.690427 O\n",
"nsites": 8,
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"elements": [
"Pb",
"O"
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"density": 9.298350266048665,
"density_atomic": 0.050175738964602534,
"volume": 159.43960497809027,
"volume_molar": 12.002096798710706,
"formula_full": "Pb4 O4",
"formula_reduced": "PbO",
"formula_anonymous": "AB",
"energy_above_hull": 0.2702571599999999,
"spacegroup": 57
},
{
"id": "jvasp-8454",
"created_at": "2022-09-04T14:37:07.479313Z",
"updated_at": "2022-09-04T14:37:07.479332Z",
"structure_string": "Pb4 O4\n1.0\n4.812450 0.000000 0.000000\n0.000000 5.551003 0.000000\n0.000000 0.000000 5.957138\nPb O\n4 4\ndirect\n0.750000 0.010457 0.229683 Pb\n0.250000 0.989543 0.770317 Pb\n0.750000 0.510456 0.770317 Pb\n0.250000 0.489543 0.229683 Pb\n0.750000 0.911556 0.861182 O\n0.250000 0.088444 0.138818 O\n0.750000 0.411556 0.138818 O\n0.250000 0.588444 0.861182 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.315941621423924,
"density_atomic": 0.0502706654010227,
"volume": 159.13853409700937,
"volume_molar": 11.979433158403124,
"formula_full": "Pb4 O4",
"formula_reduced": "PbO",
"formula_anonymous": "AB",
"energy_above_hull": 0.2706221599999998,
"spacegroup": 57
},
{
"id": "jvasp-252",
"created_at": "2022-09-04T14:37:37.657366Z",
"updated_at": "2022-09-04T14:37:37.657393Z",
"structure_string": "Pb2 O2\n1.0\n4.046930 0.000000 0.000000\n0.000000 4.046930 0.000000\n0.000000 0.000000 5.051974\nPb O\n2 2\ndirect\n0.500000 0.000000 0.235799 Pb\n0.000000 0.500000 0.764200 Pb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "O-Pb",
"density": 8.95900180867252,
"density_atomic": 0.04834454750287437,
"volume": 82.73942371189173,
"volume_molar": 12.456711399857344,
"formula_full": "Pb2 O2",
"formula_reduced": "PbO",
"formula_anonymous": "AB",
"energy_above_hull": 0.2689971599999998,
"spacegroup": 129
},
{
"id": "jvasp-78947",
"created_at": "2022-09-04T14:36:36.729764Z",
"updated_at": "2022-09-04T14:36:36.729788Z",
"structure_string": "Pb2 O2\n1.0\n3.388441 1.043958 -0.574937\n0.935094 3.427261 0.530655\n-0.934614 0.979422 7.495170\nPb O\n2 2\ndirect\n0.047042 0.118610 0.964311 Pb\n0.881412 0.952861 0.464312 Pb\n0.036330 0.464772 0.285689 O\n0.535215 0.963755 0.785690 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
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"chemical_system": "O-Pb",
"density": 9.873214919689518,
"density_atomic": 0.053277822449925724,
"volume": 75.0781435138323,
"volume_molar": 11.303278705994478,
"formula_full": "Pb2 O2",
"formula_reduced": "PbO",
"formula_anonymous": "AB",
"energy_above_hull": 0.3518421599999999,
"spacegroup": 186
},
{
"id": "jvasp-39332",
"created_at": "2022-09-04T14:37:47.552676Z",
"updated_at": "2022-09-04T14:37:47.552701Z",
"structure_string": "Pb2 N2\n1.0\n1.879615 -3.255588 -0.000000\n1.879615 3.255588 0.000000\n-0.000000 -0.000000 6.619487\nPb N\n2 2\ndirect\n0.666666 0.333332 0.630990 Pb\n0.333332 0.666666 0.130990 Pb\n0.666666 0.333332 0.994010 N\n0.333332 0.666666 0.494010 N\n",
"nsites": 4,
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"elements": [
"Pb",
"N"
],
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"density": 9.068275370326726,
"density_atomic": 0.04937502412849238,
"volume": 81.01261863873718,
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"formula_full": "Pb2 N2",
"formula_reduced": "PbN",
"formula_anonymous": "AB",
"energy_above_hull": 2.183132035,
"spacegroup": 186
},
{
"id": "jvasp-115100",
"created_at": "2022-09-04T14:38:43.129010Z",
"updated_at": "2022-09-04T14:38:43.129039Z",
"structure_string": "Pb1 I1 O1\n1.0\n5.311003 -0.000000 -0.000000\n-2.655502 4.599464 0.000000\n-0.000000 0.000000 3.083150\nPb I O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Pb\n0.000000 0.000000 0.000000 I\n0.333333 0.666666 0.000000 O\n",
"nsites": 3,
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"elements": [
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"I",
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],
"chemical_system": "I-O-Pb",
"density": 7.719116292111475,
"density_atomic": 0.03983298288302469,
"volume": 75.3144701417399,
"volume_molar": 15.11847801527916,
"formula_full": "Pb1 I1 O1",
"formula_reduced": "PbIO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.7897901983333336,
"spacegroup": 187
}
]
}