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{
"id": "jvasp-111045",
"created_at": "2022-09-04T14:38:37.188628Z",
"updated_at": "2022-09-04T14:38:37.188655Z",
"structure_string": "Hg1 Pb2\n1.0\n3.559696 0.081742 0.176080\n1.722057 3.116511 0.176080\n-0.440994 -0.267035 8.122066\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.667474 0.667472 0.674084 Pb\n0.332529 0.332528 0.325916 Pb\n",
"nsites": 3,
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"elements": [
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"density": 11.437879063730833,
"density_atomic": 0.033600798911257605,
"volume": 89.28359137897999,
"volume_molar": 17.92261182808467,
"formula_full": "Hg1 Pb2",
"formula_reduced": "HgPb2",
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{
"id": "jvasp-105178",
"created_at": "2022-09-04T14:37:01.362101Z",
"updated_at": "2022-09-04T14:37:01.362120Z",
"structure_string": "Hg6 Pb2\n1.0\n6.611053 0.000000 0.000000\n-3.305527 5.725340 0.000000\n-0.000000 -0.000000 5.753415\nHg Pb\n6 2\ndirect\n0.165173 0.330347 0.250000 Hg\n0.669652 0.834827 0.250000 Hg\n0.165173 0.834827 0.250000 Hg\n0.834826 0.669653 0.750001 Hg\n0.330347 0.165173 0.750001 Hg\n0.834827 0.165173 0.750001 Hg\n0.333333 0.666667 0.750001 Pb\n0.666666 0.333333 0.250000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb",
"density": 12.337122783998588,
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"volume": 217.76978509928003,
"volume_molar": 16.393003739285188,
"formula_full": "Hg6 Pb2",
"formula_reduced": "Hg3Pb",
"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "jvasp-15016",
"created_at": "2022-09-04T14:36:39.721388Z",
"updated_at": "2022-09-04T14:36:39.721413Z",
"structure_string": "Hg2 Pd2\n1.0\n3.814770 0.000000 -0.000000\n0.000000 4.347118 0.000000\n0.000000 0.000000 4.347118\nHg Pd\n2 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.143614091938765,
"density_atomic": 0.0554866844377769,
"volume": 72.08936775607171,
"volume_molar": 10.853307998161728,
"formula_full": "Hg2 Pd2",
"formula_reduced": "HgPd",
"formula_anonymous": "AB",
"energy_above_hull": 0.5088452333333333,
"spacegroup": 123
},
{
"id": "jvasp-40954",
"created_at": "2022-09-04T14:37:36.803196Z",
"updated_at": "2022-09-04T14:37:36.803215Z",
"structure_string": "Hg1 Pd3\n1.0\n4.044363 -0.000000 0.000000\n-0.000000 4.044363 -0.000000\n-0.000000 0.000000 4.044363\nHg Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 13.04898584560703,
"density_atomic": 0.06046577248410096,
"volume": 66.15312821897332,
"volume_molar": 9.959586246224637,
"formula_full": "Hg1 Pd3",
"formula_reduced": "HgPd3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.0788554666666668,
"spacegroup": 221
},
{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.136971097659732,
"density_atomic": 0.048085869554542936,
"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-38162",
"created_at": "2022-09-04T14:38:15.317241Z",
"updated_at": "2022-09-04T14:38:15.317256Z",
"structure_string": "Hg3 Pd1\n1.0\n4.347217 0.000000 0.000000\n0.000000 4.347217 0.000000\n0.000000 -0.000000 4.347217\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.314129081203577,
"density_atomic": 0.048688459432416085,
"volume": 82.15499209935685,
"volume_molar": 12.368723163975371,
"formula_full": "Hg3 Pd1",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0073274999999999,
"spacegroup": 221
},
{
"id": "jvasp-87088",
"created_at": "2022-09-04T14:36:19.190948Z",
"updated_at": "2022-09-04T14:36:19.190977Z",
"structure_string": "Hg4 Pd4\n1.0\n5.304728 -0.000000 0.000000\n0.000000 5.304728 0.000000\n0.000000 0.000000 5.304728\nHg Pd\n4 4\ndirect\n0.843257 0.656744 0.343257 Hg\n0.656744 0.343257 0.843257 Hg\n0.343257 0.843257 0.656744 Hg\n0.156743 0.156743 0.156743 Hg\n0.152814 0.347187 0.652814 Pd\n0.347187 0.652814 0.152814 Pd\n0.652814 0.152814 0.347187 Pd\n0.847187 0.847187 0.847187 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 13.660677836821002,
"density_atomic": 0.05359208158612288,
"volume": 149.27578409403523,
"volume_molar": 11.236997298420615,
"formula_full": "Hg4 Pd4",
"formula_reduced": "HgPd",
"formula_anonymous": "AB",
"energy_above_hull": 0.5433852333333333,
"spacegroup": 198
},
{
"id": "jvasp-19905",
"created_at": "2022-09-04T14:36:20.554540Z",
"updated_at": "2022-09-04T14:36:20.554559Z",
"structure_string": "Hg4 Pt1\n1.0\n5.190924 -0.000000 -1.835269\n-2.595461 4.495471 -1.835269\n0.000000 0.000000 5.505805\nHg Pt\n4 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.500000 -0.000000 Hg\n-0.000000 -0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 12.891306167729782,
"density_atomic": 0.038916099725474974,
"volume": 128.4815291170337,
"volume_molar": 15.47467706805631,
"formula_full": "Hg4 Pt1",
"formula_reduced": "Hg4Pt",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0,
"spacegroup": 229
},
{
"id": "jvasp-107933",
"created_at": "2022-09-04T14:35:46.812763Z",
"updated_at": "2022-09-04T14:35:46.812787Z",
"structure_string": "Hg3 Pt1\n1.0\n3.881993 -0.017486 -3.874202\n-0.680116 3.821991 -3.874202\n0.014716 0.017486 5.484441\nHg Pt\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.499999 0.499999 -0.000001 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 16.169195507689377,
"density_atomic": 0.04887880156561437,
"volume": 81.8350669795053,
"volume_molar": 12.320557311365224,
"formula_full": "Hg3 Pt1",
"formula_reduced": "Hg3Pt",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2747538375,
"spacegroup": 139
},
{
"id": "jvasp-18913",
"created_at": "2022-09-04T14:35:43.239717Z",
"updated_at": "2022-09-04T14:35:43.239745Z",
"structure_string": "Hg2 Pt2\n1.0\n3.974251 0.000000 -0.000000\n-0.000000 4.277569 0.000000\n0.000000 0.000000 4.277569\nHg Pt\n2 2\ndirect\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 18.070379231679976,
"density_atomic": 0.055006074373026355,
"volume": 72.7192413854842,
"volume_molar": 10.948137689595082,
"formula_full": "Hg2 Pt2",
"formula_reduced": "HgPt",
"formula_anonymous": "AB",
"energy_above_hull": 0.936243025,
"spacegroup": 123
},
{
"id": "jvasp-16554",
"created_at": "2022-09-04T14:37:43.380160Z",
"updated_at": "2022-09-04T14:37:43.380183Z",
"structure_string": "Hg2 Pt1\n1.0\n4.817073 0.000000 0.000000\n-0.000000 4.817073 -0.000000\n0.000000 -0.000000 2.986830\nHg Pt\n2 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 14.2860026448351,
"density_atomic": 0.04328568495900819,
"volume": 69.30697764956287,
"volume_molar": 13.912545835194717,
"formula_full": "Hg2 Pt1",
"formula_reduced": "Hg2Pt",
"formula_anonymous": "AB2",
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"spacegroup": 123
},
{
"id": "jvasp-79600",
"created_at": "2022-09-04T14:37:17.662805Z",
"updated_at": "2022-09-04T14:37:17.662831Z",
"structure_string": "Hg1 Pt3\n1.0\n0.000000 0.000000 2.880724\n3.956633 2.954224 0.000000\n-3.956633 2.954224 0.000000\nHg Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.499999 0.499999 Pt\n0.499999 0.499999 -0.000000 Pt\n0.499999 -0.000000 0.499999 Pt\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-Pt",
"density": 19.376864236817706,
"density_atomic": 0.05939626742365607,
"volume": 67.34429912016489,
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"formula_full": "Hg1 Pt3",
"formula_reduced": "HgPt3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.8372172125,
"spacegroup": 65
}
]
}