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{
"id": "jvasp-66371",
"created_at": "2022-09-04T14:35:44.302179Z",
"updated_at": "2022-09-04T14:35:44.302207Z",
"structure_string": "Ba1 Mg1 Cl1\n1.0\n0.000000 3.936927 3.936927\n3.936927 0.000000 3.936927\n3.936927 3.936927 0.000000\nBa Mg Cl\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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{
"id": "jvasp-105613",
"created_at": "2022-09-04T14:35:42.747380Z",
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"structure_string": "K2 Na1 Au1 Cl6\n1.0\n6.290325 -0.000000 3.631720\n2.096775 5.930574 3.631720\n0.000000 0.000000 7.263441\nK Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.757401 0.242599 0.242599 Cl\n0.242599 0.242599 0.757401 Cl\n0.242599 0.757401 0.757401 Cl\n0.242599 0.757401 0.242599 Cl\n0.757401 0.242599 0.757401 Cl\n0.757401 0.757401 0.242599 Cl\n",
"nsites": 10,
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"density_atomic": 0.03690521782466503,
"volume": 270.96439445255504,
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"formula_full": "K2 Na1 Au1 Cl6",
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{
"id": "jvasp-65635",
"created_at": "2022-09-04T14:35:46.885913Z",
"updated_at": "2022-09-04T14:35:46.885930Z",
"structure_string": "Ba2 Mg1 Ga1\n1.0\n0.000000 4.187741 4.187741\n4.187741 0.000000 4.187741\n4.187741 4.187741 -0.000000\nBa Mg Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"density": 4.168037279694056,
"density_atomic": 0.027232690719828246,
"volume": 146.88229088900061,
"volume_molar": 22.11364577212068,
"formula_full": "Ba2 Mg1 Ga1",
"formula_reduced": "Ba2MgGa",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-93181",
"created_at": "2022-09-04T14:35:46.113812Z",
"updated_at": "2022-09-04T14:35:46.113836Z",
"structure_string": "K1 Mg6 Cd1\n1.0\n7.438354 -0.602426 0.000000\n-4.240894 6.140590 0.000000\n0.000000 0.000000 5.007753\nK Mg Cd\n1 6 1\ndirect\n0.204405 0.295595 0.250000 K\n0.167085 0.810400 0.250000 Mg\n0.689600 0.332915 0.250000 Mg\n0.633541 0.866458 0.250000 Mg\n0.311207 0.682281 0.750000 Mg\n0.817718 0.188793 0.750000 Mg\n0.799651 0.700348 0.750000 Mg\n0.376791 0.123209 0.750000 Cd\n",
"nsites": 8,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-K-Mg",
"density": 2.286488969565795,
"density_atomic": 0.037047395822001436,
"volume": 215.9396044579473,
"volume_molar": 16.25523367130603,
"formula_full": "K1 Mg6 Cd1",
"formula_reduced": "KMg6Cd",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-1345",
"created_at": "2022-09-04T14:35:47.816138Z",
"updated_at": "2022-09-04T14:35:47.816162Z",
"structure_string": "Yb1 Te1\n1.0\n3.860649 0.000000 2.228946\n1.286883 3.639854 2.228946\n0.000000 0.000000 4.457893\nYb Te\n1 1\ndirect\n0.500000 0.499999 0.500001 Yb\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
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"elements": [
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"density": 7.9693323295574094,
"density_atomic": 0.03192685009872179,
"volume": 62.64319824272521,
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"spacegroup": 225
},
{
"id": "jvasp-15780",
"created_at": "2022-09-04T14:35:41.810833Z",
"updated_at": "2022-09-04T14:35:41.810862Z",
"structure_string": "Pr3 Mg3 Ga3\n1.0\n3.751203 -6.497275 -0.000000\n3.751203 6.497275 -0.000000\n-0.000000 0.000000 4.531272\nPr Mg Ga\n3 3 3\ndirect\n0.580034 -0.000000 0.000000 Pr\n0.419965 0.419965 0.000000 Pr\n-0.000000 0.580034 0.000000 Pr\n0.243118 -0.000000 0.500000 Mg\n0.756881 0.756881 0.500000 Mg\n-0.000000 0.243118 0.500000 Mg\n0.333333 0.666666 0.500000 Ga\n0.666666 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Ga-Mg-Pr",
"density": 5.298675597069544,
"density_atomic": 0.04074652395005659,
"volume": 220.87773698270283,
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"formula_full": "Pr3 Mg3 Ga3",
"formula_reduced": "PrMgGa",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-105627",
"created_at": "2022-09-04T14:35:49.525423Z",
"updated_at": "2022-09-04T14:35:49.525442Z",
"structure_string": "K2 Li1 Au1 Cl6\n1.0\n6.097345 -0.000000 3.520304\n2.032448 5.748632 3.520304\n0.000000 -0.000000 7.040608\nK Li Au Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Au\n0.749149 0.250851 0.250851 Cl\n0.250852 0.250851 0.749148 Cl\n0.250852 0.749148 0.749148 Cl\n0.250852 0.749148 0.250851 Cl\n0.749149 0.250851 0.749148 Cl\n0.749149 0.749148 0.250850 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Li",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-K-Li",
"density": 3.32952901807525,
"density_atomic": 0.04052141087131224,
"volume": 246.78311502425143,
"volume_molar": 14.86162655867313,
"formula_full": "K2 Li1 Au1 Cl6",
"formula_reduced": "K2LiAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-65530",
"created_at": "2022-09-04T14:35:42.318327Z",
"updated_at": "2022-09-04T14:35:42.318358Z",
"structure_string": "K1 Ba1 Cd2\n1.0\n4.202187 -0.000000 0.000000\n0.000000 4.202187 -0.000000\n-0.000000 -0.000000 8.555293\nK Ba Cd\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.736642 Cd\n0.000000 0.000000 0.263358 Cd\n",
"nsites": 4,
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"elements": [
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"Ba",
"Cd"
],
"chemical_system": "Ba-Cd-K",
"density": 4.410375662987993,
"density_atomic": 0.026477340090433555,
"volume": 151.07257701634566,
"volume_molar": 22.744508094209362,
"formula_full": "K1 Ba1 Cd2",
"formula_reduced": "KBaCd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
"nsites": 22,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 4.675725201869476,
"density_atomic": 0.02964748916660778,
"volume": 742.0527207672881,
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"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-91949",
"created_at": "2022-09-04T14:35:42.896315Z",
"updated_at": "2022-09-04T14:35:42.896335Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n7.047364 0.547824 0.000000\n-3.049254 5.281462 0.000000\n0.000000 0.000000 4.934197\nCe Mg Al\n1 6 1\ndirect\n0.114484 0.807240 0.250000 Ce\n0.631771 0.309769 0.250000 Mg\n0.631771 0.822000 0.250000 Mg\n0.348880 0.169566 0.750000 Mg\n0.348880 0.679315 0.750000 Mg\n0.912997 0.206499 0.750000 Mg\n0.791834 0.645917 0.750000 Mg\n0.219382 0.359690 0.250000 Al\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
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"density": 2.707877892280883,
"density_atomic": 0.041689451575401916,
"volume": 191.89506452323423,
"volume_molar": 14.445238621352486,
"formula_full": "Ce1 Mg6 Al1",
"formula_reduced": "CeMg6Al",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-90712",
"created_at": "2022-09-04T14:35:41.820635Z",
"updated_at": "2022-09-04T14:35:41.820662Z",
"structure_string": "Rb1 Cd4 As3\n1.0\n-2.271038 -3.933552 0.000000\n2.271038 -3.933552 0.000000\n-0.000000 -2.622368 12.392272\nRb Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.087072 0.087072 0.738782 Cd\n0.912927 0.912927 0.261218 Cd\n0.302139 0.302139 0.093584 Cd\n0.697861 0.697861 0.906416 Cd\n0.229818 0.229818 0.310544 As\n0.770182 0.770182 0.689456 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.699043062568501,
"density_atomic": 0.036132645255242145,
"volume": 221.40643020979363,
"volume_molar": 16.66675859865617,
"formula_full": "Rb1 Cd4 As3",
"formula_reduced": "RbCd4As3",
"formula_anonymous": "AB3C4",
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"spacegroup": 166
},
{
"id": "jvasp-100122",
"created_at": "2022-09-04T14:36:17.893239Z",
"updated_at": "2022-09-04T14:36:17.893258Z",
"structure_string": "K2 Rb1 Nd1 Br6\n1.0\n7.383127 -0.000000 4.262651\n2.461043 6.960880 4.262651\n-0.000000 -0.000000 8.525301\nK Rb Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.762806 0.237194 0.237194 Br\n0.237194 0.237194 0.762806 Br\n0.237194 0.762806 0.762806 Br\n0.237194 0.762806 0.237194 Br\n0.762806 0.237194 0.762806 Br\n0.762806 0.762806 0.237194 Br\n",
"nsites": 10,
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"density_atomic": 0.022823686465595495,
"volume": 438.14131494813665,
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"formula_full": "K2 Rb1 Nd1 Br6",
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}