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{
"id": "jvasp-117958",
"created_at": "2022-09-04T14:38:50.669127Z",
"updated_at": "2022-09-04T14:38:50.669147Z",
"structure_string": "Ca2 C1\n1.0\n4.100284 -0.445598 -1.564441\n-0.417395 -4.389204 0.156169\n1.145476 1.973128 -3.774081\nCa C\n2 1\ndirect\n0.460151 0.941877 0.529393 Ca\n0.960167 0.441855 0.529341 Ca\n0.710114 0.191882 0.029436 C\n",
"nsites": 3,
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],
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"density": 2.521204591953342,
"density_atomic": 0.04942039459831476,
"volume": 60.70368365901919,
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{
"id": "jvasp-121282",
"created_at": "2022-09-04T14:38:55.519914Z",
"updated_at": "2022-09-04T14:38:55.519931Z",
"structure_string": "As1 Br2\n1.0\n3.940117 0.000000 0.000000\n0.000000 3.443482 0.000000\n0.000000 0.000000 7.376445\nAs Br\n1 2\ndirect\n0.393863 0.000000 0.000000 As\n0.003069 0.000000 0.743738 Br\n0.003069 0.000000 0.256262 Br\n",
"nsites": 3,
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],
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"volume": 100.08155486777365,
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"formula_full": "As1 Br2",
"formula_reduced": "AsBr2",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-118102",
"created_at": "2022-09-04T14:38:50.661145Z",
"updated_at": "2022-09-04T14:38:50.661172Z",
"structure_string": "Cl2 O1\n1.0\n4.074499 0.000000 0.007401\n0.000000 3.172798 0.000000\n-0.007528 0.000000 4.887110\nCl O\n2 1\ndirect\n0.057161 0.000000 -0.033229 Cl\n-0.087305 0.000000 0.466656 Cl\n0.430144 0.000000 -0.033427 O\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-O",
"density": 2.2841566878434953,
"density_atomic": 0.04748443628419818,
"volume": 63.178595657001345,
"volume_molar": 12.68234653551956,
"formula_full": "Cl2 O1",
"formula_reduced": "Cl2O",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-123692",
"created_at": "2022-09-04T14:38:52.871000Z",
"updated_at": "2022-09-04T14:38:52.871016Z",
"structure_string": "Pb1 Se2\n1.0\n2.397684 -3.996667 -0.897470\n2.262376 3.918547 -0.000001\n-1.161625 0.670664 5.756253\nPb Se\n1 2\ndirect\n0.000000 0.333365 0.166667 Pb\n0.811598 0.739117 0.444196 Se\n0.188403 -0.072481 0.889137 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Pb-Se",
"density": 6.021804947402711,
"density_atomic": 0.029796360403474727,
"volume": 100.68343782182714,
"volume_molar": 20.210994492125028,
"formula_full": "Pb1 Se2",
"formula_reduced": "PbSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-117840",
"created_at": "2022-09-04T14:38:52.973321Z",
"updated_at": "2022-09-04T14:38:52.973351Z",
"structure_string": "P1 Br2\n1.0\n8.262770 0.000000 -5.268526\n0.000000 2.795434 0.000000\n-5.146147 0.000000 6.781929\nP Br\n1 2\ndirect\n0.075733 0.000000 0.404819 P\n-0.074320 0.000000 -0.048344 Br\n0.225681 0.000000 -0.142110 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-P",
"density": 3.91800233386243,
"density_atomic": 0.037102228189949175,
"volume": 80.85767745918523,
"volume_molar": 16.231210506196422,
"formula_full": "P1 Br2",
"formula_reduced": "PBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.91577457,
"spacegroup": 65
},
{
"id": "jvasp-111281",
"created_at": "2022-09-04T14:38:51.740821Z",
"updated_at": "2022-09-04T14:38:51.740846Z",
"structure_string": "Mg2 Pb4\n1.0\n7.133738 0.133482 1.720461\n6.210334 3.512803 1.720461\n0.196320 0.053645 7.097246\nMg Pb\n2 4\ndirect\n0.338194 0.338193 0.066917 Mg\n0.661809 0.661804 0.933084 Mg\n0.011027 0.011025 0.750172 Pb\n0.321868 0.321865 0.623266 Pb\n0.678135 0.678132 0.376734 Pb\n0.988976 0.988972 0.249829 Pb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 8.533146700219753,
"density_atomic": 0.03514056865470743,
"volume": 170.74282601844692,
"volume_molar": 17.137288867387962,
"formula_full": "Mg2 Pb4",
"formula_reduced": "MgPb2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1846071586666667,
"spacegroup": 12
},
{
"id": "jvasp-117638",
"created_at": "2022-09-04T14:38:52.748254Z",
"updated_at": "2022-09-04T14:38:52.748281Z",
"structure_string": "Be2 Br1\n1.0\n4.365193 0.000000 0.000000\n-2.182596 3.780368 -0.000000\n-0.000000 -0.000000 3.101135\nBe Br\n2 1\ndirect\n0.333334 0.666668 0.000000 Be\n0.666667 0.333334 0.000000 Be\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 3.1776012358129235,
"density_atomic": 0.058622327013943654,
"volume": 51.175041196956116,
"volume_molar": 10.272776716228954,
"formula_full": "Be2 Br1",
"formula_reduced": "Be2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4138287683333333,
"spacegroup": 191
},
{
"id": "jvasp-123688",
"created_at": "2022-09-04T14:38:52.745697Z",
"updated_at": "2022-09-04T14:38:52.745721Z",
"structure_string": "Se2 O1\n1.0\n1.838572 -3.402694 0.029554\n2.027535 3.511792 0.000000\n0.034759 -0.020068 4.408377\nSe O\n2 1\ndirect\n0.746207 0.783059 0.473363 Se\n0.253792 0.036852 0.859971 Se\n-0.000000 0.180087 0.166667 O\n",
"nsites": 3,
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"elements": [
"Se",
"O"
],
"chemical_system": "O-Se",
"density": 4.905521187703391,
"density_atomic": 0.05095763745227018,
"volume": 58.87243110142166,
"volume_molar": 11.817935565872103,
"formula_full": "Se2 O1",
"formula_reduced": "Se2O",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 5
},
{
"id": "jvasp-118132",
"created_at": "2022-09-04T14:38:52.700314Z",
"updated_at": "2022-09-04T14:38:52.700330Z",
"structure_string": "P1 Cl2\n1.0\n4.744999 -0.000000 0.000000\n-2.372500 4.109290 0.000000\n0.000000 0.000000 3.150925\nP Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 P\n0.333334 0.666667 0.000000 Cl\n0.666667 0.333334 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"P",
"Cl"
],
"chemical_system": "Cl-P",
"density": 2.753569462987917,
"density_atomic": 0.048829274564701174,
"volume": 61.438553546906654,
"volume_molar": 12.333053918342305,
"formula_full": "P1 Cl2",
"formula_reduced": "PCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.057684545,
"spacegroup": 191
},
{
"id": "jvasp-14952",
"created_at": "2022-09-04T14:37:13.952705Z",
"updated_at": "2022-09-04T14:37:13.952726Z",
"structure_string": "Nd2 Te4\n1.0\n4.519380 0.000000 0.000000\n0.000000 4.519380 0.000000\n-0.000000 0.000000 9.136837\nNd Te\n2 4\ndirect\n0.500000 0.000000 0.728170 Nd\n0.000000 0.500000 0.271830 Nd\n0.500000 0.000000 0.369493 Te\n0.000000 0.500000 0.630508 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 6,
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"elements": [
"Nd",
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],
"chemical_system": "Nd-Te",
"density": 7.108520574386241,
"density_atomic": 0.0321512346041005,
"volume": 186.61802801298253,
"volume_molar": 18.730667217463402,
"formula_full": "Nd2 Te4",
"formula_reduced": "NdTe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.5885790111111112,
"spacegroup": 129
},
{
"id": "jvasp-20575",
"created_at": "2022-09-04T14:38:11.681128Z",
"updated_at": "2022-09-04T14:38:11.681145Z",
"structure_string": "Ce2 Al4\n1.0\n4.879326 0.000000 2.817080\n1.626442 4.600273 2.817080\n0.000000 0.000000 5.634160\nCe Al\n2 4\ndirect\n0.875000 0.874999 0.875000 Ce\n0.125000 0.125000 0.125000 Ce\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n",
"nsites": 6,
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"elements": [
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"density": 5.09665451169037,
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"volume": 126.46566054695768,
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"formula_full": "Ce2 Al4",
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"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "jvasp-34621",
"created_at": "2022-09-04T14:37:12.434655Z",
"updated_at": "2022-09-04T14:37:12.434680Z",
"structure_string": "Si4 O8\n1.0\n5.096504 -0.095424 -0.766224\n-0.580727 5.064209 -0.766224\n-0.062498 -0.068767 6.828436\nSi O\n4 8\ndirect\n0.445615 0.188090 0.572369 Si\n0.811909 0.554385 0.427633 Si\n0.996372 0.998298 0.764610 Si\n0.001702 0.003625 0.235392 Si\n0.241251 0.209976 0.733432 O\n0.530654 0.469345 0.500001 O\n0.013999 0.707257 0.633908 O\n0.912928 0.287973 0.321171 O\n0.790022 0.758749 0.266570 O\n0.018840 0.981160 0.000001 O\n0.712026 0.087071 0.678831 O\n0.292742 0.986001 0.366094 O\n",
"nsites": 12,
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"elements": [
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"density": 2.2764039173279365,
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"volume_molar": 8.798131052501384,
"formula_full": "Si4 O8",
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"spacegroup": 5
}
]
}