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{
"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",
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"density_atomic": 0.03408310903474277,
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"formula_full": "Cd2 Se2",
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{
"id": "jvasp-10491",
"created_at": "2022-09-04T14:37:12.762879Z",
"updated_at": "2022-09-04T14:37:12.762907Z",
"structure_string": "Cd2 Se4 O10\n1.0\n5.734951 -0.033095 -1.718202\n-2.748526 6.039298 -2.309215\n0.013501 0.025856 7.025606\nCd Se O\n2 4 10\ndirect\n0.250000 0.590746 0.409255 Cd\n0.750000 0.409256 0.590745 Cd\n0.889906 0.997666 0.713970 Se\n0.610094 0.286031 0.002336 Se\n0.110094 0.002336 0.286030 Se\n0.389906 0.713971 0.997665 Se\n0.750000 0.083997 0.916005 O\n0.250000 0.916004 0.083996 O\n0.689027 0.724026 0.594386 O\n0.810973 0.405615 0.275976 O\n0.310973 0.275976 0.405615 O\n0.189027 0.594387 0.724025 O\n0.273169 0.516638 0.074904 O\n0.226830 0.925097 0.483362 O\n0.726831 0.483364 0.925097 O\n0.773170 0.074905 0.516638 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.782044626564725,
"density_atomic": 0.06576270437241998,
"volume": 243.29899678989165,
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"formula_full": "Cd2 Se4 O10",
"formula_reduced": "CdSe2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 15
},
{
"id": "jvasp-8031",
"created_at": "2022-09-04T14:36:38.233334Z",
"updated_at": "2022-09-04T14:36:38.233358Z",
"structure_string": "Cd2 Si2 As4\n1.0\n5.389784 0.000000 -2.563554\n-1.219308 5.250054 -2.563554\n0.010401 0.013093 6.969563\nCd Si As\n2 2 4\ndirect\n0.249999 0.749999 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 Si\n0.499999 0.500000 0.000000 Si\n0.124999 0.586902 0.750000 As\n0.836902 0.874999 0.250000 As\n0.413096 0.375000 0.250000 As\n0.624999 0.163096 0.750000 As\n",
"nsites": 8,
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"elements": [
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"Si",
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],
"chemical_system": "As-Cd-Si",
"density": 4.880325615596069,
"density_atomic": 0.040490512075213606,
"volume": 197.5771505467629,
"volume_molar": 14.872967644403968,
"formula_full": "Cd2 Si2 As4",
"formula_reduced": "CdSiAs2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4412504624999998,
"spacegroup": 122
},
{
"id": "jvasp-110299",
"created_at": "2022-09-04T14:37:56.425822Z",
"updated_at": "2022-09-04T14:37:56.425848Z",
"structure_string": "Cd2 Si2 N4\n1.0\n3.414991 -0.000000 -4.124091\n-3.414991 3.414990 -0.000000\n0.000000 0.000000 8.248182\nCd Si N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Cd\n-0.000000 -0.000000 0.500000 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.093873 0.125000 N\n0.500000 0.906127 0.625000 N\n0.312253 0.406127 0.281127 N\n0.687747 0.593873 0.968873 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Si",
"N"
],
"chemical_system": "Cd-N-Si",
"density": 5.817913754931484,
"density_atomic": 0.083167328623055,
"volume": 96.19161914240327,
"volume_molar": 7.2409933800982875,
"formula_full": "Cd2 Si2 N4",
"formula_reduced": "CdSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.7177587125,
"spacegroup": 122
},
{
"id": "jvasp-2367",
"created_at": "2022-09-04T14:36:48.968890Z",
"updated_at": "2022-09-04T14:36:48.968899Z",
"structure_string": "Cd2 Si2 P4\n1.0\n5.169908 -0.000000 -2.470802\n-1.180847 5.033244 -2.470802\n0.012280 0.015495 6.669855\nCd Si P\n2 2 4\ndirect\n0.249999 0.749999 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Si\n0.750000 0.249999 0.500000 Si\n0.830188 0.874999 0.250000 P\n0.625000 0.169811 0.750000 P\n0.419811 0.374999 0.250000 P\n0.124999 0.580187 0.750000 P\n",
"nsites": 8,
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"elements": [
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"Si",
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],
"chemical_system": "Cd-P-Si",
"density": 3.8649817485892415,
"density_atomic": 0.04598893792563389,
"volume": 173.95487612556627,
"volume_molar": 13.094759373956544,
"formula_full": "Cd2 Si2 P4",
"formula_reduced": "CdSiP2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-101738",
"created_at": "2022-09-04T14:36:45.492259Z",
"updated_at": "2022-09-04T14:36:45.492290Z",
"structure_string": "Cd2 Sn1 Ge1 As4\n1.0\n5.575986 0.017812 -4.774104\n-1.169939 5.451896 -4.774104\n-0.014348 -0.017812 7.340537\nCd Sn Ge As\n2 1 1 4\ndirect\n0.250000 0.750001 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000001 Sn\n0.750000 0.250000 0.500001 Ge\n0.105979 0.133883 0.500712 As\n0.633171 0.605268 0.499290 As\n0.394732 0.894022 0.027904 As\n0.866117 0.366829 0.972098 As\n",
"nsites": 8,
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"elements": [
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"Ge",
"As"
],
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"density": 5.345952044074932,
"density_atomic": 0.03597814955220703,
"volume": 222.35718344522948,
"volume_molar": 16.73832822130392,
"formula_full": "Cd2 Sn1 Ge1 As4",
"formula_reduced": "Cd2SnGeAs4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.96275051875,
"spacegroup": 82
},
{
"id": "jvasp-8049",
"created_at": "2022-09-04T14:37:04.312138Z",
"updated_at": "2022-09-04T14:37:04.312153Z",
"structure_string": "Cd2 Sn2 As4\n1.0\n5.638208 -0.000000 -2.566530\n-1.168292 5.515839 -2.566530\n0.011477 0.014162 7.501543\nCd Sn As\n2 2 4\ndirect\n0.250001 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Sn\n0.750001 0.250000 0.500000 Sn\n0.872971 0.875000 0.250000 As\n0.625001 0.127030 0.750000 As\n0.377030 0.375000 0.250000 As\n0.125001 0.622970 0.750000 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.413743089488727,
"density_atomic": 0.03423137705290424,
"volume": 233.70371538475015,
"volume_molar": 17.592458377274287,
"formula_full": "Cd2 Sn2 As4",
"formula_reduced": "CdSnAs2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-49766",
"created_at": "2022-09-04T14:36:59.624348Z",
"updated_at": "2022-09-04T14:36:59.624358Z",
"structure_string": "Cd2 Sn2 O6\n1.0\n2.773691 1.601391 5.034400\n-2.773691 1.601391 5.034400\n-0.000000 -3.202783 5.034400\nCd Sn O\n2 2 6\ndirect\n0.367069 0.367069 0.367069 Cd\n0.632931 0.632931 0.632931 Cd\n0.153487 0.153487 0.153487 Sn\n0.846513 0.846513 0.846513 Sn\n0.038059 0.786960 0.444120 O\n0.555880 0.961941 0.213041 O\n0.213041 0.555880 0.961941 O\n0.786959 0.444120 0.038059 O\n0.444121 0.038059 0.786959 O\n0.961941 0.213041 0.555879 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Cd-O-Sn",
"density": 6.908985553157237,
"density_atomic": 0.0745324641305539,
"volume": 134.1697221023529,
"volume_molar": 8.079889522304523,
"formula_full": "Cd2 Sn2 O6",
"formula_reduced": "CdSnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.91121039,
"spacegroup": 148
},
{
"id": "jvasp-2415",
"created_at": "2022-09-04T14:37:01.285365Z",
"updated_at": "2022-09-04T14:37:01.285393Z",
"structure_string": "Cd2 Sn2 P4\n1.0\n5.438727 0.000000 -2.479734\n-1.130610 5.319913 -2.479734\n0.010826 0.013368 7.227912\nCd Sn P\n2 2 4\ndirect\n0.250001 0.750000 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000001 Sn\n0.750001 0.250000 0.500001 Sn\n0.869661 0.875000 0.250001 P\n0.625001 0.130340 0.750001 P\n0.380340 0.375000 0.250000 P\n0.125001 0.619660 0.750000 P\n",
"nsites": 8,
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],
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"density": 4.646066820942921,
"density_atomic": 0.03818802238312433,
"volume": 209.48976932451154,
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"formula_full": "Cd2 Sn2 P4",
"formula_reduced": "CdSnP2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-7632",
"created_at": "2022-09-04T14:36:58.334746Z",
"updated_at": "2022-09-04T14:36:58.334781Z",
"structure_string": "Cd2 Sn2 Sb4\n1.0\n6.022324 -0.000000 -2.725864\n-1.233798 5.894584 -2.725864\n0.014456 0.017795 8.047509\nCd Sn Sb\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.749999 0.500000 Cd\n0.499999 0.500000 0.000000 Sn\n0.750000 0.249999 0.500000 Sn\n0.371261 0.375000 0.250000 Sb\n0.125000 0.628738 0.750000 Sb\n0.625000 0.121260 0.750000 Sb\n0.878738 0.874999 0.250000 Sb\n",
"nsites": 8,
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],
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"density": 5.506533919013023,
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"volume": 286.263531543399,
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"formula_full": "Cd2 Sn2 Sb4",
"formula_reduced": "CdSnSb2",
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"spacegroup": 122
},
{
"id": "jvasp-110769",
"created_at": "2022-09-04T14:38:38.155774Z",
"updated_at": "2022-09-04T14:38:38.155798Z",
"structure_string": "Cd2 Sn6\n1.0\n6.677100 0.000000 0.000000\n-3.338550 5.782538 0.000000\n-0.000000 -0.000000 5.611175\nCd Sn\n2 6\ndirect\n0.333333 0.666667 0.749999 Cd\n0.666667 0.333333 0.250000 Cd\n0.167017 0.334035 0.250000 Sn\n0.665965 0.832983 0.250000 Sn\n0.167017 0.832983 0.250000 Sn\n0.832983 0.665965 0.749999 Sn\n0.334035 0.167017 0.749999 Sn\n0.832983 0.167017 0.749999 Sn\n",
"nsites": 8,
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"elements": [
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"density": 7.182348991133332,
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"volume": 216.65074636844176,
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"formula_full": "Cd2 Sn6",
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"spacegroup": 194
},
{
"id": "jvasp-114767",
"created_at": "2022-09-04T14:38:42.617327Z",
"updated_at": "2022-09-04T14:38:42.617349Z",
"structure_string": "Cd2 Te1\n1.0\n4.532320 0.000000 0.000000\n0.000000 3.063937 0.000000\n0.000000 0.000000 7.001715\nCd Te\n2 1\ndirect\n-0.033314 0.000000 0.701429 Cd\n-0.033314 0.000000 0.298571 Cd\n0.466628 0.000000 0.000000 Te\n",
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"volume": 97.2310163710287,
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"formula_full": "Cd2 Te1",
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}