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{
"id": "jvasp-122552",
"created_at": "2022-09-04T14:38:53.610649Z",
"updated_at": "2022-09-04T14:38:53.610664Z",
"structure_string": "Cd1 Sn7\n1.0\n6.619804 0.000000 -0.000000\n0.000000 6.619804 -0.000000\n-0.000000 0.000000 6.619804\nCd Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Cd\n0.247386 0.247386 0.747386 Sn\n0.000000 0.500000 0.000000 Sn\n0.247386 0.752613 0.252613 Sn\n0.500000 0.000000 0.000000 Sn\n0.752613 0.247386 0.252613 Sn\n0.500000 0.500000 0.500000 Sn\n0.752613 0.752613 0.747386 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Cd-Sn",
"density": 5.400087907023653,
"density_atomic": 0.027577480999688125,
"volume": 290.0917600157343,
"volume_molar": 21.837167651636147,
"formula_full": "Cd1 Sn7",
"formula_reduced": "CdSn7",
"formula_anonymous": "AB7",
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"spacegroup": 215
},
{
"id": "jvasp-109515",
"created_at": "2022-09-04T14:38:20.316782Z",
"updated_at": "2022-09-04T14:38:20.316813Z",
"structure_string": "Cd1 Sn3\n1.0\n4.197863 -0.135008 -4.314823\n-0.788555 4.125344 -4.314823\n0.115350 0.135008 6.018841\nCd Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 Sn\n0.249999 0.749999 0.499999 Sn\n0.499999 0.499999 -0.000001 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Cd-Sn",
"density": 7.163098776277658,
"density_atomic": 0.036826821237360315,
"volume": 108.6164883528436,
"volume_molar": 16.35259454294312,
"formula_full": "Cd1 Sn3",
"formula_reduced": "CdSn3",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-1192",
"created_at": "2022-09-04T14:35:56.740946Z",
"updated_at": "2022-09-04T14:35:56.740975Z",
"structure_string": "Cd1 Se1\n1.0\n3.777046 -0.000000 2.180679\n1.259016 3.561033 2.180679\n0.000000 0.000000 4.361357\nCd Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250001 0.250000 0.250000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.417205540397751,
"density_atomic": 0.03409416714277606,
"volume": 58.66106045719212,
"volume_molar": 17.663258160204045,
"formula_full": "Cd1 Se1",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2679211222222222,
"spacegroup": 216
},
{
"id": "jvasp-123651",
"created_at": "2022-09-04T14:38:55.032890Z",
"updated_at": "2022-09-04T14:38:55.032920Z",
"structure_string": "Cd1 Se2\n1.0\n2.348027 -3.708797 -0.775432\n2.037901 3.529746 -0.000000\n-0.922855 0.532810 5.345610\nCd Se\n1 2\ndirect\n-0.000000 0.333364 0.166667 Cd\n0.789798 0.728218 0.434269 Se\n0.210204 -0.061579 0.899065 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.518807089932185,
"density_atomic": 0.03688259925906712,
"volume": 81.33916969700795,
"volume_molar": 16.327864307230282,
"formula_full": "Cd1 Se2",
"formula_reduced": "CdSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6580352037037036,
"spacegroup": 12
},
{
"id": "jvasp-102467",
"created_at": "2022-09-04T14:36:47.991055Z",
"updated_at": "2022-09-04T14:36:47.991075Z",
"structure_string": "Cd3 Se1\n1.0\n3.896385 0.043789 -5.577527\n-0.350203 3.880862 -5.577527\n-0.039567 -0.043789 6.803606\nCd Se\n3 1\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500001 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 6.835854930689153,
"density_atomic": 0.03956479866002204,
"volume": 101.0999710720573,
"volume_molar": 15.22095641569643,
"formula_full": "Cd3 Se1",
"formula_reduced": "Cd3Se",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-7671",
"created_at": "2022-09-04T14:36:47.966757Z",
"updated_at": "2022-09-04T14:36:47.966781Z",
"structure_string": "Cd2 Se2\n1.0\n2.178876 -3.773924 -0.000000\n2.178876 3.773924 -0.000000\n-0.000000 -0.000000 7.136169\nCd Se\n2 2\ndirect\n0.666668 0.333334 0.499463 Cd\n0.333334 0.666668 -0.000537 Cd\n0.666668 0.333334 0.124677 Se\n0.333334 0.666668 0.624678 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.415448523021333,
"density_atomic": 0.03408310903474277,
"volume": 117.36018553714047,
"volume_molar": 17.668988923109406,
"formula_full": "Cd2 Se2",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2691811222222222,
"spacegroup": 186
},
{
"id": "jvasp-78441",
"created_at": "2022-09-04T14:37:14.646638Z",
"updated_at": "2022-09-04T14:37:14.646672Z",
"structure_string": "Cd1 Se1\n1.0\n-3.083946 -3.083946 0.000000\n-3.083946 -0.000000 -3.083946\n-0.000000 -3.083946 -3.083946\nCd Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750001 0.750001 0.750001 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.417200791648542,
"density_atomic": 0.03409413725566028,
"volume": 58.66111187981335,
"volume_molar": 17.66327364391721,
"formula_full": "Cd1 Se1",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2679211222222222,
"spacegroup": 216
},
{
"id": "jvasp-19612",
"created_at": "2022-09-04T14:38:32.519526Z",
"updated_at": "2022-09-04T14:38:32.519548Z",
"structure_string": "Cd1 Se1\n1.0\n3.506152 0.000000 2.024278\n1.168717 3.305633 2.024278\n-0.000000 0.000000 4.048556\nCd Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500001 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 6.7723547238820165,
"density_atomic": 0.04262304470161367,
"volume": 46.92297356984171,
"volume_molar": 14.128837585767322,
"formula_full": "Cd1 Se1",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3104011222222221,
"spacegroup": 225
},
{
"id": "jvasp-9087",
"created_at": "2022-09-04T14:37:32.847301Z",
"updated_at": "2022-09-04T14:37:32.847320Z",
"structure_string": "Cd8 Sb8\n1.0\n6.618534 -0.000000 0.000000\n0.000000 8.371657 0.000000\n0.000000 0.000000 8.666078\nCd Sb\n8 8\ndirect\n0.450024 0.122808 0.866656 Cd\n0.950024 0.377192 0.133344 Cd\n0.549975 0.622808 0.633344 Cd\n0.049976 0.877192 0.366656 Cd\n0.549975 0.877192 0.133344 Cd\n0.049976 0.622808 0.866656 Cd\n0.450024 0.377192 0.366656 Cd\n0.950024 0.122808 0.633344 Cd\n0.139408 0.074156 0.104181 Sb\n0.639408 0.425844 0.895820 Sb\n0.860592 0.574156 0.395820 Sb\n0.360592 0.925844 0.604181 Sb\n0.860592 0.925844 0.895820 Sb\n0.360592 0.574156 0.104181 Sb\n0.139408 0.425844 0.604181 Sb\n0.639408 0.074156 0.395820 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cd",
"Sb"
],
"chemical_system": "Cd-Sb",
"density": 6.478528458681743,
"density_atomic": 0.03332147047186024,
"volume": 480.17088602112847,
"volume_molar": 18.0728541529572,
"formula_full": "Cd8 Sb8",
"formula_reduced": "CdSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 61
},
{
"id": "jvasp-110604",
"created_at": "2022-09-04T14:38:38.655401Z",
"updated_at": "2022-09-04T14:38:38.655428Z",
"structure_string": "Cd1 Sb1\n1.0\n3.086100 0.000000 0.000000\n0.000000 3.255881 0.000000\n0.000000 0.000000 5.479362\nCd Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Sb"
],
"chemical_system": "Cd-Sb",
"density": 7.062747768100732,
"density_atomic": 0.03632632668142246,
"volume": 55.05648885283009,
"volume_molar": 16.577896281155688,
"formula_full": "Cd1 Sb1",
"formula_reduced": "CdSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.07119,
"spacegroup": 47
},
{
"id": "jvasp-110408",
"created_at": "2022-09-04T14:38:38.559455Z",
"updated_at": "2022-09-04T14:38:38.559483Z",
"structure_string": "Cd2 Sb6\n1.0\n6.773417 -0.000000 -0.000000\n-3.386710 5.865952 0.000000\n-0.000000 0.000000 5.478803\nCd Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.173328 0.346654 0.250000 Sb\n0.653346 0.826672 0.250000 Sb\n0.173328 0.826672 0.250000 Sb\n0.826672 0.653345 0.750000 Sb\n0.346655 0.173328 0.750000 Sb\n0.826673 0.173328 0.750000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Cd-Sb",
"density": 7.2877614572193545,
"density_atomic": 0.036750054186362645,
"volume": 217.68675385977176,
"volume_molar": 16.386753416637735,
"formula_full": "Cd2 Sb6",
"formula_reduced": "CdSb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.8448230500000001,
"spacegroup": 194
},
{
"id": "jvasp-102912",
"created_at": "2022-09-04T14:38:39.629660Z",
"updated_at": "2022-09-04T14:38:39.629680Z",
"structure_string": "Cd2 S2\n1.0\n3.880404 0.000000 0.000000\n0.000000 3.880300 0.000000\n0.000000 0.000000 5.487704\nCd S\n2 2\ndirect\n0.250050 0.500000 0.500000 Cd\n0.749949 0.000000 0.000000 Cd\n0.249950 0.500000 0.000000 S\n0.750049 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Cd-S",
"density": 5.806866970480671,
"density_atomic": 0.04840910640232866,
"volume": 82.6290815359398,
"volume_molar": 12.440098996973662,
"formula_full": "Cd2 S2",
"formula_reduced": "CdS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0365749999999999,
"spacegroup": 225
}
]
}