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{
"id": "jvasp-29762",
"created_at": "2022-09-04T14:38:03.792553Z",
"updated_at": "2022-09-04T14:38:03.792593Z",
"structure_string": "Cd1 C1 N2\n1.0\n3.385527 -0.000984 4.147135\n1.477128 3.046291 4.147135\n-0.001570 -0.000984 5.353552\nCd C N\n1 1 2\ndirect\n0.996471 0.996473 0.996466 Cd\n0.580090 0.580092 0.580088 C\n0.414495 0.414496 0.414493 N\n0.497946 0.497947 0.497943 N\n",
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{
"id": "jvasp-120925",
"created_at": "2022-09-04T14:38:49.724629Z",
"updated_at": "2022-09-04T14:38:49.724663Z",
"structure_string": "Cd1 C1 N2\n1.0\n2.931557 0.000000 0.000000\n0.000000 2.931557 0.000000\n0.000000 0.000000 5.183259\nCd C N\n1 1 2\ndirect\n0.500001 0.500001 0.434446 Cd\n0.000000 0.000000 0.897628 C\n0.000000 0.000000 0.657925 N\n0.500001 0.500001 0.020001 N\n",
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"volume": 44.545064913391634,
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"formula_full": "Cd1 C1 N2",
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{
"id": "jvasp-120929",
"created_at": "2022-09-04T14:38:54.519530Z",
"updated_at": "2022-09-04T14:38:54.519565Z",
"structure_string": "Cd1 C1 O1\n1.0\n4.007364 -0.000000 -0.000000\n-2.003682 3.470479 0.000000\n-0.000000 0.000000 2.901980\nCd C O\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Cd\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.000000 O\n",
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"elements": [
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"chemical_system": "C-Cd-O",
"density": 5.777485178582284,
"density_atomic": 0.07433248065196735,
"volume": 40.35920735709497,
"volume_molar": 8.101627588881781,
"formula_full": "Cd1 C1 O1",
"formula_reduced": "CdCO",
"formula_anonymous": "ABC",
"energy_above_hull": 2.4998244166666663,
"spacegroup": 187
},
{
"id": "jvasp-120930",
"created_at": "2022-09-04T14:38:54.444230Z",
"updated_at": "2022-09-04T14:38:54.444248Z",
"structure_string": "Cd1 C1 O2\n1.0\n4.214313 0.000000 0.000000\n0.000000 4.214313 0.000000\n0.000000 0.000000 3.972780\nCd C O\n1 1 2\ndirect\n0.500000 0.500000 0.568422 Cd\n0.000000 0.000000 0.042977 C\n0.000000 0.000000 0.332382 O\n0.500000 0.500000 0.066220 O\n",
"nsites": 4,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-O",
"density": 3.6812446055840296,
"density_atomic": 0.05669071047459593,
"volume": 70.5582972327092,
"volume_molar": 10.62279994303233,
"formula_full": "Cd1 C1 O2",
"formula_reduced": "CdCO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.1499241875,
"spacegroup": 99
},
{
"id": "jvasp-34441",
"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "C-Cd-O",
"density": 3.9925383978254176,
"density_atomic": 0.08397215866288955,
"volume": 166.72192573021377,
"volume_molar": 7.171592175182951,
"formula_full": "Cd2 C4 O8",
"formula_reduced": "Cd(CO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.052581964285714,
"spacegroup": 14
},
{
"id": "jvasp-75796",
"created_at": "2022-09-04T14:35:48.425485Z",
"updated_at": "2022-09-04T14:35:48.425518Z",
"structure_string": "Cd1 Co2 As1\n1.0\n-0.000000 3.110883 3.110883\n3.110883 0.000000 3.110883\n3.110883 3.110883 -0.000000\nCd Co As\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Cd\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 As\n",
"nsites": 4,
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"elements": [
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"density": 8.41688049385086,
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"volume": 60.21171933617366,
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"formula_full": "Cd1 Co2 As1",
"formula_reduced": "CdCo2As",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-85763",
"created_at": "2022-09-04T14:36:16.564480Z",
"updated_at": "2022-09-04T14:36:16.564500Z",
"structure_string": "Cd2 C2 O6\n1.0\n5.090827 0.655234 6.046912\n2.654409 4.393173 6.046912\n1.005256 0.655234 7.840353\nCd C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500002 0.499999 0.499999 Cd\n0.250001 0.249999 0.250000 C\n0.750003 0.749998 0.749999 C\n0.250002 0.749999 0.749999 O\n0.750001 0.249999 0.249999 O\n0.250001 0.749999 0.249999 O\n0.250002 0.249999 0.749999 O\n0.750002 0.249998 0.749999 O\n0.750002 0.749999 0.249999 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Cd-O",
"density": 4.427349969437811,
"density_atomic": 0.07731742310182892,
"volume": 129.33695406311924,
"volume_molar": 7.78885342837758,
"formula_full": "Cd2 C2 O6",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.70163205,
"spacegroup": 166
},
{
"id": "jvasp-9596",
"created_at": "2022-09-04T14:37:28.137050Z",
"updated_at": "2022-09-04T14:37:28.137069Z",
"structure_string": "Cd2 C2 O6\n1.0\n4.536377 -0.032286 4.114743\n1.803107 4.162759 4.114743\n-0.049552 -0.032286 6.124326\nCd C O\n2 2 6\ndirect\n0.500001 0.499999 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750002 0.749999 0.749999 C\n0.250001 0.250000 0.250000 C\n0.750001 0.491144 0.008854 O\n0.008856 0.750000 0.491144 O\n0.508857 0.991144 0.249999 O\n0.250001 0.508854 0.991145 O\n0.991146 0.249999 0.508855 O\n0.491146 0.008854 0.750000 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "C-Cd-O",
"density": 4.884760487366467,
"density_atomic": 0.08530545268838707,
"volume": 117.22580075307818,
"volume_molar": 7.059502728387508,
"formula_full": "Cd2 C2 O6",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1341480500000003,
"spacegroup": 167
},
{
"id": "jvasp-36673",
"created_at": "2022-09-04T14:37:17.375160Z",
"updated_at": "2022-09-04T14:37:17.375170Z",
"structure_string": "Cd1 Co3 N1\n1.0\n3.844246 -0.000000 0.000000\n-0.000000 3.844246 -0.000000\n-0.000000 -0.000000 3.844246\nCd Co N\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Co",
"N"
],
"chemical_system": "Cd-Co-N",
"density": 8.86277122087904,
"density_atomic": 0.08801090583318025,
"volume": 56.8111412178534,
"volume_molar": 6.84249378300302,
"formula_full": "Cd1 Co3 N1",
"formula_reduced": "CdCo3N",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.7881091400000004,
"spacegroup": 221
},
{
"id": "jvasp-100482",
"created_at": "2022-09-04T14:36:34.555495Z",
"updated_at": "2022-09-04T14:36:34.555521Z",
"structure_string": "Cd1 Co1 Cu3 Se4\n1.0\n5.790920 0.000000 -0.000000\n0.000000 5.790920 0.000000\n-0.000000 0.000000 5.790920\nCd Co Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.236332 0.236332 0.236332 Se\n0.763668 0.763668 0.236332 Se\n0.236332 0.763668 0.763668 Se\n0.763668 0.236332 0.763668 Se\n",
"nsites": 9,
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"elements": [
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"Cu",
"Se"
],
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"density": 5.7959173934964685,
"density_atomic": 0.046344672071599924,
"volume": 194.1970802187467,
"volume_molar": 12.994246136203381,
"formula_full": "Cd1 Co1 Cu3 Se4",
"formula_reduced": "CdCoCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.7326317185185182,
"spacegroup": 215
},
{
"id": "jvasp-105569",
"created_at": "2022-09-04T14:38:48.481182Z",
"updated_at": "2022-09-04T14:38:48.481208Z",
"structure_string": "Cd1 Co2 N2\n1.0\n2.911539 -0.005823 1.039255\n-1.635302 2.622751 -0.000000\n0.223842 0.139567 8.609301\nCd Co N\n1 2 2\ndirect\n-0.000000 0.000001 0.500000 Cd\n0.523752 0.261877 0.106707 Co\n0.476249 0.738125 0.893292 Co\n0.876098 0.438050 0.843524 N\n0.123903 0.561952 0.156475 N\n",
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"density_atomic": 0.07714453845358149,
"volume": 64.81340222170805,
"volume_molar": 7.806308626272452,
"formula_full": "Cd1 Co2 N2",
"formula_reduced": "Cd(CoN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.224099610000001,
"spacegroup": 166
},
{
"id": "jvasp-116885",
"created_at": "2022-09-04T14:38:45.262752Z",
"updated_at": "2022-09-04T14:38:45.262775Z",
"structure_string": "Cd4 Co4 O12\n1.0\n5.031875 -0.062648 -0.326394\n0.378974 6.690179 -0.699955\n0.097260 0.095656 6.737125\nCd Co O\n4 4 12\ndirect\n0.789225 0.191212 0.601332 Cd\n0.289261 0.398586 0.808767 Cd\n0.710748 0.601414 0.191223 Cd\n0.210784 0.808799 0.398670 Cd\n0.249989 0.245727 0.245737 Co\n0.249999 0.922420 0.922419 Co\n0.750008 0.754273 0.754263 Co\n0.749995 0.077583 0.077578 Co\n0.454512 0.686883 0.889603 O\n0.954497 0.110338 0.313088 O\n0.129216 0.500648 0.249991 O\n0.629272 0.750103 0.499375 O\n0.370726 0.249873 0.500627 O\n0.070156 0.173579 0.980146 O\n0.429850 0.980082 0.173539 O\n0.929842 0.826425 0.019853 O\n0.545478 0.313123 0.110401 O\n0.570143 0.019920 0.826457 O\n0.870782 0.499353 0.750035 O\n0.045500 0.889664 0.686914 O\n",
"nsites": 20,
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"density": 6.4039500141475285,
"density_atomic": 0.08791161512239305,
"volume": 227.50122349766218,
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"formula_full": "Cd4 Co4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 15
}
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}