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{
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{
"id": "jvasp-5311",
"created_at": "2022-09-04T14:37:10.096590Z",
"updated_at": "2022-09-04T14:37:10.096610Z",
"structure_string": "Hg2 P2 S6\n1.0\n6.348621 -0.007945 0.072711\n-3.085686 5.497432 -0.058377\n-2.092786 -1.989243 6.581709\nHg P S\n2 2 6\ndirect\n0.115163 0.743706 0.333294 Hg\n0.884835 0.256293 0.666706 Hg\n0.546327 0.563992 0.670387 P\n0.453671 0.436007 0.329612 P\n0.505769 0.140890 0.280743 S\n0.494229 0.859109 0.719256 S\n0.076335 0.326181 0.185709 S\n0.923663 0.673818 0.814290 S\n0.293513 0.253689 0.738421 S\n0.706484 0.746310 0.261578 S\n",
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"density_atomic": 0.04346082977432899,
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"volume_molar": 13.85647902092541,
"formula_full": "Hg2 P2 S6",
"formula_reduced": "HgPS3",
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{
"id": "jvasp-12728",
"created_at": "2022-09-04T14:37:10.626052Z",
"updated_at": "2022-09-04T14:37:10.626077Z",
"structure_string": "Hg2 P2 S7\n1.0\n5.904870 -0.000000 -0.000000\n-2.952436 5.365983 -1.286699\n-0.000000 0.035127 8.183459\nHg P S\n2 2 7\ndirect\n0.789854 0.575549 0.799376 Hg\n0.214304 0.424451 0.200624 Hg\n0.909561 0.825423 0.293979 P\n0.084139 0.174577 0.706021 P\n0.211554 0.947446 0.761944 S\n0.264109 0.052554 0.238056 S\n0.886636 0.516254 0.356472 S\n0.370382 0.483746 0.643528 S\n0.779288 0.000000 0.500000 S\n0.626864 0.751158 0.108311 S\n0.875706 0.248842 0.891689 S\n",
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"elements": [
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],
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"density": 4.398763414551445,
"density_atomic": 0.04237886899474708,
"volume": 259.5633215545102,
"volume_molar": 14.210244168494567,
"formula_full": "Hg2 P2 S7",
"formula_reduced": "Hg2P2S7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 1.7285818363636365,
"spacegroup": 5
},
{
"id": "jvasp-112969",
"created_at": "2022-09-04T14:38:45.569981Z",
"updated_at": "2022-09-04T14:38:45.569999Z",
"structure_string": "Hg2 P4 Pd4 O16\n1.0\n8.536299 0.006038 4.878380\n6.432556 5.613436 1.838143\n-0.001173 0.003126 6.716523\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750001 0.749999 Hg\n0.500000 0.500001 0.500000 Hg\n0.955033 0.955035 0.544966 P\n0.544966 0.544968 0.955033 P\n0.294966 0.294967 0.705033 P\n0.705033 0.705035 0.294966 P\n0.625000 0.125000 0.125000 Pd\n0.125000 0.125000 0.125000 Pd\n0.125000 0.625001 0.125000 Pd\n0.125000 0.125001 0.625000 Pd\n0.123852 0.897828 0.600706 O\n0.872386 0.649295 0.352172 O\n0.126147 0.352174 0.649293 O\n0.897827 0.123853 0.377614 O\n0.600706 0.377614 0.123852 O\n0.377614 0.600708 0.897826 O\n0.171419 0.532708 0.824589 O\n0.778717 0.425411 0.717292 O\n0.824589 0.471284 0.171419 O\n0.532707 0.171420 0.471283 O\n0.078581 0.717294 0.425410 O\n0.649293 0.872387 0.126147 O\n0.425410 0.778718 0.078580 O\n0.717292 0.078582 0.778717 O\n0.471282 0.824591 0.532707 O\n0.352173 0.126148 0.872386 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Hg",
"P",
"Pd",
"O"
],
"chemical_system": "Hg-O-P-Pd",
"density": 6.229661372763813,
"density_atomic": 0.08083008239024768,
"volume": 321.6624211079235,
"volume_molar": 7.450370681208886,
"formula_full": "Hg2 P4 Pd4 O16",
"formula_reduced": "HgP2(PdO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.4304903846153847,
"spacegroup": 70
},
{
"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-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": [
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"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",
"energy_above_hull": 0.5406135666666665,
"spacegroup": 123
},
{
"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-16678",
"created_at": "2022-09-04T14:38:18.300455Z",
"updated_at": "2022-09-04T14:38:18.300487Z",
"structure_string": "Hg2 Rh1\n1.0\n4.631190 0.000000 0.000000\n0.000000 4.631190 -0.000000\n0.000000 -0.000000 3.066325\nHg Rh\n2 1\ndirect\n0.000000 0.500000 0.499999 Hg\n0.500000 0.000000 0.499999 Hg\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Rh"
],
"chemical_system": "Hg-Rh",
"density": 12.727699736162725,
"density_atomic": 0.04561607071935695,
"volume": 65.76629579642784,
"volume_molar": 13.201796351662825,
"formula_full": "Hg2 Rh1",
"formula_reduced": "Hg2Rh",
"formula_anonymous": "AB2",
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"spacegroup": 123
},
{
"id": "jvasp-39310",
"created_at": "2022-09-04T14:37:47.116959Z",
"updated_at": "2022-09-04T14:37:47.116968Z",
"structure_string": "Hg2 S2\n1.0\n2.111653 -3.657491 -0.000000\n2.111653 3.657491 0.000000\n0.000000 -0.000000 6.911928\nHg S\n2 2\ndirect\n0.333332 0.666666 0.999853 Hg\n0.666666 0.333332 0.499853 Hg\n0.333332 0.666666 0.375147 S\n0.666666 0.333332 0.875148 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"S"
],
"chemical_system": "Hg-S",
"density": 7.236964836650815,
"density_atomic": 0.03746493386047378,
"volume": 106.76650370975501,
"volume_molar": 16.074072844830173,
"formula_full": "Hg2 S2",
"formula_reduced": "HgS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0828173,
"spacegroup": 186
},
{
"id": "jvasp-9390",
"created_at": "2022-09-04T14:38:14.895081Z",
"updated_at": "2022-09-04T14:38:14.895097Z",
"structure_string": "Hg2 S2 O8\n1.0\n4.831431 0.000000 0.000000\n0.000000 4.890466 0.000000\n0.000000 0.000000 6.649374\nHg S O\n2 2 8\ndirect\n0.821470 0.750371 0.500000 Hg\n0.178530 0.250371 0.000000 Hg\n0.324489 0.239460 0.500000 S\n0.675511 0.739461 0.000000 S\n0.811677 0.605785 0.822989 O\n0.188322 0.105785 0.677010 O\n0.188322 0.105785 0.322989 O\n0.811677 0.605785 0.177011 O\n0.372785 0.687161 0.000000 O\n0.627215 0.187161 0.500000 O\n0.714471 0.039339 0.000000 O\n0.285528 0.539339 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S",
"O"
],
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"density": 6.27076413535751,
"density_atomic": 0.07637908646463815,
"volume": 157.11106999892883,
"volume_molar": 7.884541487398021,
"formula_full": "Hg2 S2 O8",
"formula_reduced": "HgSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6523597666666665,
"spacegroup": 31
},
{
"id": "jvasp-75808",
"created_at": "2022-09-04T14:35:51.060296Z",
"updated_at": "2022-09-04T14:35:51.060324Z",
"structure_string": "Hg2 Sb1 As1\n1.0\n4.105860 0.000000 -0.000000\n0.000000 4.105860 0.000000\n-0.000000 0.000000 6.386372\nHg Sb As\n2 1 1\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 As\n",
"nsites": 4,
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"elements": [
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"Sb",
"As"
],
"chemical_system": "As-Hg-Sb",
"density": 9.221196389869045,
"density_atomic": 0.03715330949810837,
"volume": 107.66201057280392,
"volume_molar": 16.208894554350838,
"formula_full": "Hg2 Sb1 As1",
"formula_reduced": "Hg2SbAs",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2332867625,
"spacegroup": 123
},
{
"id": "jvasp-10705",
"created_at": "2022-09-04T14:37:10.084659Z",
"updated_at": "2022-09-04T14:37:10.084684Z",
"structure_string": "Hg2 Se2 O8\n1.0\n4.967374 0.000000 0.000000\n0.000000 5.082986 0.000000\n0.000000 0.000000 6.817665\nHg Se O\n2 2 8\ndirect\n0.148532 0.500817 0.500000 Hg\n0.851467 0.000817 0.000000 Hg\n0.656972 0.980884 0.500000 Se\n0.343027 0.480884 0.000000 Se\n0.698414 0.306806 0.500000 O\n0.301585 0.806806 0.000000 O\n0.325227 0.924322 0.500000 O\n0.674772 0.424322 0.000000 O\n0.806042 0.829487 0.692604 O\n0.193957 0.329487 0.807397 O\n0.193957 0.329487 0.192604 O\n0.806042 0.829487 0.307397 O\n",
"nsites": 12,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.628031766993193,
"density_atomic": 0.06971075963222263,
"volume": 172.1398542105859,
"volume_molar": 8.638753603850224,
"formula_full": "Hg2 Se2 O8",
"formula_reduced": "HgSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.645738661111111,
"spacegroup": 31
},
{
"id": "jvasp-102742",
"created_at": "2022-09-04T14:37:01.951276Z",
"updated_at": "2022-09-04T14:37:01.951305Z",
"structure_string": "Hg2 Te1 S1\n1.0\n4.283053 0.007239 6.479462\n1.953348 3.811696 6.479462\n0.011822 0.007239 7.767099\nHg Te S\n2 1 1\ndirect\n0.991160 0.991163 0.991161 Hg\n0.507533 0.507535 0.507534 Hg\n0.377205 0.377206 0.377206 Te\n0.874098 0.874100 0.874099 S\n",
"nsites": 4,
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"elements": [
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"S"
],
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"density": 7.374175278867237,
"density_atomic": 0.031672438219898416,
"volume": 126.29277140674866,
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"formula_full": "Hg2 Te1 S1",
"formula_reduced": "Hg2TeS",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 160
}
]
}