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{
"id": "jvasp-123666",
"created_at": "2022-09-04T14:38:55.037892Z",
"updated_at": "2022-09-04T14:38:55.037917Z",
"structure_string": "H1 Se2\n1.0\n2.746838 -3.538859 -0.471050\n1.691324 2.929458 -0.000000\n-0.629350 0.363355 4.377601\nH Se\n1 2\ndirect\n-0.000000 0.000038 0.166667 H\n0.769694 0.884829 0.452545 Se\n0.230304 0.115135 0.880788 Se\n",
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"elements": [
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],
"chemical_system": "H-Se",
"density": 4.378801600713919,
"density_atomic": 0.04977682264438594,
"volume": 60.26901358153189,
"volume_molar": 12.098282775144558,
"formula_full": "H1 Se2",
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{
"id": "jvasp-123700",
"created_at": "2022-09-04T14:38:55.125410Z",
"updated_at": "2022-09-04T14:38:55.125438Z",
"structure_string": "Rb1 Se2\n1.0\n2.761878 -4.142534 -0.293650\n2.206603 3.821945 -0.000000\n-0.509859 0.294367 5.036924\nRb Se\n1 2\ndirect\n-0.000000 0.333296 0.166667 Rb\n0.727590 0.697148 0.619526 Se\n0.272408 -0.030443 0.713806 Se\n",
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"elements": [
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],
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"volume": 98.44768615375412,
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"formula_full": "Rb1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-123710",
"created_at": "2022-09-04T14:38:55.053493Z",
"updated_at": "2022-09-04T14:38:55.053519Z",
"structure_string": "Sn1 Se2\n1.0\n1.946292 -3.372582 -0.027671\n1.947597 3.373336 -0.000000\n0.040508 -0.023388 6.121428\nSn Se\n1 2\ndirect\n0.000000 0.333356 0.166667 Sn\n0.666952 0.666799 0.428467 Se\n0.333048 -0.000154 0.904867 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Se-Sn",
"density": 5.713125741465483,
"density_atomic": 0.03731183972082662,
"volume": 80.40343286330823,
"volume_molar": 16.14002634300173,
"formula_full": "Sn1 Se2",
"formula_reduced": "SnSe2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-118103",
"created_at": "2022-09-04T14:38:50.528564Z",
"updated_at": "2022-09-04T14:38:50.528591Z",
"structure_string": "Cl2 O1\n1.0\n5.405402 0.154604 -0.241863\n-1.448845 -3.195201 0.734242\n-1.369139 -1.875950 -3.216123\nCl O\n2 1\ndirect\n0.537561 0.759373 0.727669 Cl\n0.096424 0.709666 0.543296 Cl\n0.021560 0.001166 0.148547 O\n",
"nsites": 3,
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"elements": [
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"O"
],
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"density": 2.3083270855524,
"density_atomic": 0.047986905189278325,
"volume": 62.51705518759496,
"volume_molar": 12.549550208012835,
"formula_full": "Cl2 O1",
"formula_reduced": "Cl2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8780238783333334,
"spacegroup": 1
},
{
"id": "jvasp-118192",
"created_at": "2022-09-04T14:38:51.039988Z",
"updated_at": "2022-09-04T14:38:51.040004Z",
"structure_string": "Al1 As2\n1.0\n4.085122 0.000000 0.000000\n0.000000 2.809179 0.000000\n0.000000 0.000000 5.854099\nAl As\n1 2\ndirect\n0.466674 0.000000 0.000000 Al\n-0.033337 0.000000 0.721190 As\n-0.033337 0.000000 0.278811 As\n",
"nsites": 3,
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"elements": [
"Al",
"As"
],
"chemical_system": "Al-As",
"density": 4.370665957366185,
"density_atomic": 0.044655684200675345,
"volume": 67.1806972325962,
"volume_molar": 13.485720502987892,
"formula_full": "Al1 As2",
"formula_reduced": "AlAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.8947821,
"spacegroup": 47
},
{
"id": "jvasp-117501",
"created_at": "2022-09-04T14:38:51.183262Z",
"updated_at": "2022-09-04T14:38:51.183288Z",
"structure_string": "B1 I2\n1.0\n3.861963 0.000000 1.706223\n0.000000 4.078824 0.000000\n1.161921 0.000000 7.725598\nB I\n1 2\ndirect\n0.358291 0.000000 0.074521 B\n0.003684 0.000000 -0.072007 I\n0.038024 0.000000 0.397486 I\n",
"nsites": 3,
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"elements": [
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"I"
],
"chemical_system": "B-I",
"density": 3.8677400432659206,
"density_atomic": 0.0264062583171379,
"volume": 113.60943167222494,
"volume_molar": 22.805732973124694,
"formula_full": "B1 I2",
"formula_reduced": "BI2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.3425183777777778,
"spacegroup": 25
},
{
"id": "jvasp-117476",
"created_at": "2022-09-04T14:38:51.270985Z",
"updated_at": "2022-09-04T14:38:51.271007Z",
"structure_string": "B1 H2\n1.0\n5.426526 0.000000 0.000000\n0.000000 2.314829 0.000000\n0.000000 0.000000 1.713042\nB H\n1 2\ndirect\n0.466602 0.000000 0.000000 B\n-0.033301 0.000000 0.784723 H\n-0.033301 0.000000 0.215275 H\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "B-H",
"density": 0.9898316025380568,
"density_atomic": 0.13941594311104136,
"volume": 21.518342400844173,
"volume_molar": 4.319549561991999,
"formula_full": "B1 H2",
"formula_reduced": "BH2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.122870861111111,
"spacegroup": 47
},
{
"id": "jvasp-123661",
"created_at": "2022-09-04T14:38:55.167077Z",
"updated_at": "2022-09-04T14:38:55.167094Z",
"structure_string": "Se2 F1\n1.0\n1.857021 -3.390168 -0.116922\n2.007462 3.477025 -0.000000\n-0.166573 0.096171 4.280994\nSe F\n2 1\ndirect\n0.694487 0.680562 0.514161 Se\n0.305513 -0.013926 0.819172 Se\n-0.000000 0.333364 0.166667 F\n",
"nsites": 3,
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"elements": [
"Se",
"F"
],
"chemical_system": "F-Se",
"density": 5.182531191261093,
"density_atomic": 0.05292258765590692,
"volume": 56.68657057182194,
"volume_molar": 11.37915023950618,
"formula_full": "Se2 F1",
"formula_reduced": "Se2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.5983690052777776,
"spacegroup": 12
},
{
"id": "jvasp-123651",
"created_at": "2022-09-04T14:38:55.032890Z",
"updated_at": "2022-09-04T14:38:55.032920Z",
"structure_string": "Cd1 Se2\n1.0\n2.348027 -3.708797 -0.775432\n2.037901 3.529746 -0.000000\n-0.922855 0.532810 5.345610\nCd Se\n1 2\ndirect\n-0.000000 0.333364 0.166667 Cd\n0.789798 0.728218 0.434269 Se\n0.210204 -0.061579 0.899065 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cd-Se",
"density": 5.518807089932185,
"density_atomic": 0.03688259925906712,
"volume": 81.33916969700795,
"volume_molar": 16.327864307230282,
"formula_full": "Cd1 Se2",
"formula_reduced": "CdSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6580352037037036,
"spacegroup": 12
},
{
"id": "jvasp-120361",
"created_at": "2022-09-04T14:38:53.764590Z",
"updated_at": "2022-09-04T14:38:53.764606Z",
"structure_string": "Na2 Se1\n1.0\n4.340548 0.057583 0.370501\n0.101242 -5.158156 -0.315562\n0.388266 -3.289867 -3.967511\nNa Se\n2 1\ndirect\n0.925745 0.307594 0.316356 Na\n0.425165 0.563435 0.572571 Na\n0.925300 0.014012 0.022896 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Na-Se",
"density": 2.441994463226698,
"density_atomic": 0.035311562457976266,
"volume": 84.95800783582581,
"volume_molar": 17.054302729217532,
"formula_full": "Na2 Se1",
"formula_reduced": "Na2Se",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0561666666666667,
"spacegroup": 38
},
{
"id": "jvasp-123663",
"created_at": "2022-09-04T14:38:55.055649Z",
"updated_at": "2022-09-04T14:38:55.055677Z",
"structure_string": "Ga1 Se2\n1.0\n2.008109 -3.319505 -0.296669\n1.870722 3.240184 -0.000000\n-0.361431 0.208672 5.282653\nGa Se\n1 2\ndirect\n0.000000 0.333316 0.166667 Ga\n0.726330 0.696507 0.438466 Se\n0.273670 -0.029824 0.894867 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ga-Se",
"density": 5.666154853999306,
"density_atomic": 0.04496828206077021,
"volume": 66.71368934987989,
"volume_molar": 13.39197426279632,
"formula_full": "Ga1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-123681",
"created_at": "2022-09-04T14:38:55.061637Z",
"updated_at": "2022-09-04T14:38:55.061662Z",
"structure_string": "Mo1 Se2\n1.0\n1.663114 -2.877397 -0.014764\n1.660343 2.875797 0.000000\n0.012976 -0.007492 6.574444\nMo Se\n1 2\ndirect\n-0.000000 0.333345 0.166667 Mo\n0.668243 0.667449 0.426760 Se\n0.331756 -0.000794 0.906573 Se\n",
"nsites": 3,
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"elements": [
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"density": 6.706721622740802,
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"volume": 62.85402483647525,
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"formula_full": "Mo1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 164
}
]
}