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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=588",
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{
"id": "jvasp-114751",
"created_at": "2022-09-04T14:38:43.436932Z",
"updated_at": "2022-09-04T14:38:43.436963Z",
"structure_string": "Cd1 F3\n1.0\n3.704973 0.215835 0.252793\n0.432929 -4.453833 0.527126\n-1.622875 0.596565 -3.593014\nCd F\n1 3\ndirect\n0.830466 0.565697 0.139812 Cd\n0.887666 0.083379 0.232187 F\n0.178581 0.317421 0.806935 F\n0.522038 0.677821 0.533883 F\n",
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},
{
"id": "jvasp-118690",
"created_at": "2022-09-04T14:38:52.813969Z",
"updated_at": "2022-09-04T14:38:52.813995Z",
"structure_string": "Mg2 Cl2\n1.0\n3.265189 0.000000 0.000000\n0.000000 3.265189 0.000000\n-0.000000 0.000000 8.036400\nMg Cl\n2 2\ndirect\n0.000000 0.000000 0.844736 Mg\n0.500000 0.500000 0.155264 Mg\n0.000000 0.000000 0.322086 Cl\n0.500000 0.500000 0.677914 Cl\n",
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"volume": 85.67975076085625,
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"formula_full": "Mg2 Cl2",
"formula_reduced": "MgCl",
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"spacegroup": 129
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{
"id": "jvasp-64219",
"created_at": "2022-09-04T14:36:12.081557Z",
"updated_at": "2022-09-04T14:36:12.081585Z",
"structure_string": "Ba4 Sc1 Hg1\n1.0\n0.000000 5.104469 5.104469\n5.104469 -0.000000 5.104469\n5.104469 5.104469 -0.000000\nBa Sc Hg\n4 1 1\ndirect\n0.125654 0.624782 0.624782 Ba\n0.624782 0.624782 0.624782 Ba\n0.624782 0.125654 0.624782 Ba\n0.624782 0.624782 0.125654 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Sc",
"Hg"
],
"chemical_system": "Ba-Hg-Sc",
"density": 4.961976531826233,
"density_atomic": 0.022556387292059284,
"volume": 266.000043460516,
"volume_molar": 26.698161731422413,
"formula_full": "Ba4 Sc1 Hg1",
"formula_reduced": "Ba4ScHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0789872883333332,
"spacegroup": 216
},
{
"id": "jvasp-117556",
"created_at": "2022-09-04T14:38:35.708102Z",
"updated_at": "2022-09-04T14:38:35.708122Z",
"structure_string": "Ba1 Sb1 Cl2\n1.0\n3.936649 0.000000 0.000000\n0.000000 5.476856 0.000000\n0.000000 0.000000 5.981374\nBa Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.750567 Ba\n0.000000 0.000000 0.538183 Sb\n0.000000 0.000000 0.966645 Cl\n0.500000 0.500000 0.244601 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Ba-Cl-Sb",
"density": 4.249079434070732,
"density_atomic": 0.031017087588206958,
"volume": 128.9611730509748,
"volume_molar": 19.415558417192223,
"formula_full": "Ba1 Sb1 Cl2",
"formula_reduced": "BaSbCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.07901255125,
"spacegroup": 25
},
{
"id": "jvasp-119933",
"created_at": "2022-09-04T14:38:53.225935Z",
"updated_at": "2022-09-04T14:38:53.225969Z",
"structure_string": "Ba1 Ca1 Br1\n1.0\n6.074302 0.000000 0.000000\n-3.037151 5.260500 -0.000000\n-0.000000 0.000000 3.729134\nBa Ca Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666666 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"Ca",
"Br"
],
"chemical_system": "Ba-Br-Ca",
"density": 3.585689504553057,
"density_atomic": 0.025176181469208737,
"volume": 119.16024690515893,
"volume_molar": 23.91999266197405,
"formula_full": "Ba1 Ca1 Br1",
"formula_reduced": "BaCaBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0792066666666665,
"spacegroup": 187
},
{
"id": "jvasp-90776",
"created_at": "2022-09-04T14:36:17.437548Z",
"updated_at": "2022-09-04T14:36:17.437566Z",
"structure_string": "Sr6 Mg2\n1.0\n5.548123 0.000000 -0.000000\n0.000000 5.548123 0.000000\n0.000000 0.000000 11.372119\nSr Mg\n6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.250000 Sr\n0.000000 0.500000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.750000 Sr\n0.500000 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
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"density": 2.7244387124911267,
"density_atomic": 0.022853695156839625,
"volume": 350.05280087521294,
"volume_molar": 26.350840503784795,
"formula_full": "Sr6 Mg2",
"formula_reduced": "Sr3Mg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0792486764705882,
"spacegroup": 139
},
{
"id": "jvasp-31901",
"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"I",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-I-Sb",
"density": 3.6846031928329035,
"density_atomic": 0.030430922114089123,
"volume": 394.3357337319777,
"volume_molar": 19.789544126932082,
"formula_full": "Sb1 I3 Br2 Cl6",
"formula_reduced": "SbI3(BrCl3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 0.0792881283333333,
"spacegroup": 2
},
{
"id": "jvasp-62045",
"created_at": "2022-09-04T14:35:58.689832Z",
"updated_at": "2022-09-04T14:35:58.689855Z",
"structure_string": "Au4 Br4\n1.0\n-3.556681 3.556681 4.550173\n3.556681 -3.556681 4.550173\n3.556681 3.556681 -4.550173\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.183779 0.433779 0.250000 Br\n0.433779 0.183779 0.750000 Br\n0.816220 0.566221 0.750000 Br\n0.566221 0.816220 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Au-Br",
"density": 7.98744998602285,
"density_atomic": 0.03474659536377989,
"volume": 230.23838497682738,
"volume_molar": 17.33159953356905,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0793208374999999,
"spacegroup": 141
},
{
"id": "jvasp-86892",
"created_at": "2022-09-04T14:35:54.934915Z",
"updated_at": "2022-09-04T14:35:54.934945Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Au",
"Br"
],
"chemical_system": "Au-Br",
"density": 7.972271929721172,
"density_atomic": 0.03468056856152811,
"volume": 230.6767256657542,
"volume_molar": 17.364596400188454,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0794958374999999,
"spacegroup": 141
},
{
"id": "jvasp-86289",
"created_at": "2022-09-04T14:35:59.442793Z",
"updated_at": "2022-09-04T14:35:59.442818Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
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],
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"density": 7.972271929721172,
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"volume": 230.6767256657542,
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"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0794958374999999,
"spacegroup": 141
},
{
"id": "jvasp-88169",
"created_at": "2022-09-04T14:36:07.044580Z",
"updated_at": "2022-09-04T14:36:07.044596Z",
"structure_string": "Ca8 Cd4 Sb8\n1.0\n4.623669 -0.000000 0.000000\n-0.000000 7.254246 0.000000\n0.000000 0.000000 17.588269\nCa Cd Sb\n8 4 8\ndirect\n0.750000 0.277438 0.945863 Ca\n0.250000 0.222562 0.445863 Ca\n0.250000 0.037314 0.227324 Ca\n0.750000 0.462686 0.727324 Ca\n0.750000 0.777438 0.554137 Ca\n0.250000 0.722563 0.054137 Ca\n0.750000 0.962686 0.772676 Ca\n0.250000 0.537314 0.272676 Ca\n0.250000 0.637747 0.850024 Cd\n0.750000 0.862254 0.350024 Cd\n0.750000 0.362254 0.149976 Cd\n0.250000 0.137746 0.649976 Cd\n0.750000 0.757927 0.182950 Sb\n0.250000 0.242074 0.817050 Sb\n0.250000 0.742074 0.682951 Sb\n0.750000 0.262962 0.569054 Sb\n0.750000 0.257926 0.317050 Sb\n0.250000 0.737039 0.430946 Sb\n0.750000 0.762962 0.930946 Sb\n0.250000 0.237038 0.069054 Sb\n",
"nsites": 20,
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],
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"density_atomic": 0.033902199979890225,
"volume": 589.9322171382213,
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"formula_full": "Ca8 Cd4 Sb8",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0800243459999999,
"spacegroup": 62
},
{
"id": "jvasp-9085",
"created_at": "2022-09-04T14:37:11.973481Z",
"updated_at": "2022-09-04T14:37:11.973506Z",
"structure_string": "K6 S6\n1.0\n4.234039 -7.333572 0.000000\n4.234039 7.333572 -0.000000\n0.000000 -0.000000 5.813116\nK S\n6 6\ndirect\n0.000000 0.641474 0.500000 K\n0.358526 0.358526 0.500000 K\n0.641474 0.000000 0.500000 K\n0.000000 0.306724 0.000000 K\n0.693276 0.693276 0.000000 K\n0.306724 0.000000 0.000000 K\n0.666667 0.333333 0.185680 S\n0.666667 0.333333 0.814320 S\n0.333333 0.666667 0.814320 S\n0.333333 0.666667 0.185680 S\n0.000000 0.000000 0.683973 S\n0.000000 0.000000 0.316028 S\n",
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"volume": 361.00182646718974,
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"formula_full": "K6 S6",
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"spacegroup": 189
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}