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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4098",
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"results": [
{
"id": "jvasp-115167",
"created_at": "2022-09-04T14:38:44.616901Z",
"updated_at": "2022-09-04T14:38:44.616928Z",
"structure_string": "K2 Te1\n1.0\n6.903409 0.797752 -1.348877\n-2.219122 -3.597213 1.596970\n1.405037 1.811513 -6.689690\nK Te\n2 1\ndirect\n0.203251 0.166750 0.306209 K\n0.703046 0.166483 0.806171 K\n0.703326 0.166764 0.306146 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.5368768146112477,
"density_atomic": 0.02227067299505761,
"volume": 134.70630190052051,
"volume_molar": 27.040677043466335,
"formula_full": "K2 Te1",
"formula_reduced": "K2Te",
"formula_anonymous": "AB2",
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"spacegroup": 123
},
{
"id": "jvasp-120868",
"created_at": "2022-09-04T14:38:49.489968Z",
"updated_at": "2022-09-04T14:38:49.490007Z",
"structure_string": "Ba1 Tl1 O1\n1.0\n3.876571 1.558759 0.000000\n1.366294 7.492722 0.000000\n0.000000 0.000000 3.914780\nBa Tl O\n1 1 1\ndirect\n-0.002605 -0.107134 0.000000 Ba\n-0.034197 0.425835 0.000000 Tl\n0.313305 0.081957 0.000000 O\n",
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],
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"density_atomic": 0.028470677080618227,
"volume": 105.37157200389477,
"volume_molar": 21.152081290330983,
"formula_full": "Ba1 Tl1 O1",
"formula_reduced": "BaTlO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0491206899999999,
"spacegroup": 25
},
{
"id": "jvasp-17171",
"created_at": "2022-09-04T14:37:39.666250Z",
"updated_at": "2022-09-04T14:37:39.666269Z",
"structure_string": "Ce1 Zn3 Pd2\n1.0\n2.658242 -4.604211 -0.000000\n2.658242 4.604211 -0.000000\n-0.000000 -0.000000 4.375558\nCe Zn Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 -0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Pd"
],
"chemical_system": "Ce-Pd-Zn",
"density": 8.514379594928124,
"density_atomic": 0.05601935138827868,
"volume": 107.10584559276818,
"volume_molar": 10.750107972974595,
"formula_full": "Ce1 Zn3 Pd2",
"formula_reduced": "CeZn3Pd2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0489796833333334,
"spacegroup": 191
},
{
"id": "jvasp-52302",
"created_at": "2022-09-04T14:36:17.621657Z",
"updated_at": "2022-09-04T14:36:17.621677Z",
"structure_string": "Li2 Ag4 F8\n1.0\n3.253589 -5.635382 -0.000000\n3.253589 5.635382 0.000000\n-0.000000 -3.756922 5.313089\nLi Ag F\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.250000 Li\n0.125000 0.375000 0.625000 Ag\n0.625000 0.375000 0.625000 Ag\n0.625000 0.375000 0.125000 Ag\n0.625000 0.875000 0.625000 Ag\n0.359311 0.119771 0.880230 F\n0.369770 0.109312 0.369770 F\n0.880230 0.119771 0.359312 F\n0.880230 0.119771 0.880230 F\n0.369770 0.630230 0.890689 F\n0.369770 0.630230 0.369770 F\n0.880230 0.640689 0.880230 F\n0.890688 0.630230 0.369770 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 5.091069545662651,
"density_atomic": 0.07185630772223175,
"volume": 194.8332782992204,
"volume_molar": 8.380810190358277,
"formula_full": "Li2 Ag4 F8",
"formula_reduced": "LiAg2F4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0488107788571427,
"spacegroup": 227
},
{
"id": "jvasp-94394",
"created_at": "2022-09-04T14:35:50.575796Z",
"updated_at": "2022-09-04T14:35:50.575811Z",
"structure_string": "Mg5 Zn1\n1.0\n3.180714 0.000000 0.000000\n-1.590357 2.754579 -0.000000\n0.000000 0.000000 14.716672\nMg Zn\n5 1\ndirect\n0.000000 0.000000 0.852319 Mg\n0.666666 0.333333 0.676311 Mg\n0.000000 0.000000 0.500000 Mg\n0.666666 0.333333 0.323689 Mg\n0.000000 0.000000 0.147681 Mg\n0.666666 0.333333 0.000000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.4073982099771483,
"density_atomic": 0.046533078704348634,
"volume": 128.9405336389076,
"volume_molar": 12.941634054050278,
"formula_full": "Mg5 Zn1",
"formula_reduced": "Mg5Zn",
"formula_anonymous": "AB5",
"energy_above_hull": 0.0488067647058823,
"spacegroup": 187
},
{
"id": "jvasp-38040",
"created_at": "2022-09-04T14:37:54.008760Z",
"updated_at": "2022-09-04T14:37:54.008791Z",
"structure_string": "Ca6 In2 N1 F1\n1.0\n0.000002 4.928797 4.928806\n4.928797 0.000003 4.928805\n4.928802 4.928801 -0.000001\nCa In N F\n6 2 1 1\ndirect\n0.240744 0.759256 0.759256 Ca\n0.240744 0.759256 0.240745 Ca\n0.759256 0.240744 0.759255 Ca\n0.759255 0.759255 0.240746 Ca\n0.240745 0.240745 0.759255 Ca\n0.759255 0.240745 0.240744 Ca\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"In",
"N",
"F"
],
"chemical_system": "Ca-F-In-N",
"density": 3.4886509061062196,
"density_atomic": 0.04175862987313465,
"volume": 239.4714584836866,
"volume_molar": 14.421308309912568,
"formula_full": "Ca6 In2 N1 F1",
"formula_reduced": "Ca6In2NF",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0486305992499999,
"spacegroup": 225
},
{
"id": "jvasp-29359",
"created_at": "2022-09-04T14:38:04.936229Z",
"updated_at": "2022-09-04T14:38:04.936264Z",
"structure_string": "Ga6 Te6\n1.0\n4.143339 -0.000000 0.000000\n-2.071669 8.511869 -2.169861\n0.000000 0.042521 10.574111\nGa Te\n6 6\ndirect\n0.136313 0.272626 0.417943 Ga\n0.863687 0.727374 0.582057 Ga\n0.240032 0.480065 0.299464 Ga\n0.759968 0.519935 0.700536 Ga\n0.563064 0.126129 0.082001 Ga\n0.436936 0.873871 0.917999 Ga\n0.156608 0.313216 0.049240 Te\n0.843392 0.686784 0.950760 Te\n0.158845 0.317690 0.678038 Te\n0.841155 0.682310 0.321962 Te\n0.538928 0.077857 0.327556 Te\n0.461072 0.922143 0.672444 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ga",
"Te"
],
"chemical_system": "Ga-Te",
"density": 5.266399803379861,
"density_atomic": 0.03214526530140924,
"volume": 373.30536511309873,
"volume_molar": 18.734145459785616,
"formula_full": "Ga6 Te6",
"formula_reduced": "GaTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0486225888888889,
"spacegroup": 12
},
{
"id": "jvasp-26249",
"created_at": "2022-09-04T14:38:34.536122Z",
"updated_at": "2022-09-04T14:38:34.536146Z",
"structure_string": "Ga6 Te6\n1.0\n4.143298 -0.000000 0.000000\n-2.071649 8.513650 -2.171211\n0.000000 0.041204 10.575395\nGa Te\n6 6\ndirect\n0.136297 0.272595 0.417897 Ga\n0.863702 0.727405 0.582103 Ga\n0.239995 0.479990 0.299481 Ga\n0.760005 0.520010 0.700519 Ga\n0.563075 0.126152 0.081963 Ga\n0.436924 0.873848 0.918036 Ga\n0.156610 0.313220 0.049241 Te\n0.843390 0.686779 0.950759 Te\n0.158897 0.317794 0.677983 Te\n0.841103 0.682205 0.322017 Te\n0.538943 0.077887 0.327490 Te\n0.461057 0.922113 0.672509 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ga",
"Te"
],
"chemical_system": "Ga-Te",
"density": 5.264876391298269,
"density_atomic": 0.03213596663678929,
"volume": 373.413382445524,
"volume_molar": 18.73956625628882,
"formula_full": "Ga6 Te6",
"formula_reduced": "GaTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0486225888888889,
"spacegroup": 12
},
{
"id": "jvasp-92846",
"created_at": "2022-09-04T14:36:12.148407Z",
"updated_at": "2022-09-04T14:36:12.148433Z",
"structure_string": "Ba1 Mg6 Nb1\n1.0\n6.590378 0.000765 0.000000\n-3.294527 5.707816 0.000000\n0.000000 0.000000 5.191953\nBa Mg Nb\n1 6 1\ndirect\n0.083332 0.416669 0.250000 Ba\n0.112584 0.931290 0.250000 Mg\n0.568711 0.387416 0.250000 Mg\n0.568824 0.931176 0.250000 Mg\n0.436010 0.593071 0.750000 Mg\n0.906929 0.063989 0.750000 Mg\n0.906926 0.593074 0.750000 Mg\n0.416685 0.083315 0.750000 Nb\n",
"nsites": 8,
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"elements": [
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"Mg",
"Nb"
],
"chemical_system": "Ba-Mg-Nb",
"density": 3.197201470819505,
"density_atomic": 0.04095904749248993,
"volume": 195.31704201536533,
"volume_molar": 14.702833998042053,
"formula_full": "Ba1 Mg6 Nb1",
"formula_reduced": "BaMg6Nb",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0485949587499999,
"spacegroup": 187
},
{
"id": "jvasp-25287",
"created_at": "2022-09-04T14:37:53.959067Z",
"updated_at": "2022-09-04T14:37:53.959088Z",
"structure_string": "Sb2\n1.0\n5.691054 1.959316 7.167172\n-4.146607 3.307439 1.029018\n-2.523228 -2.289806 -2.802117\nSb\n2\ndirect\n0.238825 0.770572 0.741498 Sb\n0.738671 0.270575 0.241181 Sb\n",
"nsites": 2,
"nelements": 1,
"elements": [
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],
"chemical_system": "Sb",
"density": 6.664314969855766,
"density_atomic": 0.0329611061361004,
"volume": 60.67757531381859,
"volume_molar": 18.27044497576584,
"formula_full": "Sb2",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy_above_hull": 0.04855,
"spacegroup": 221
},
{
"id": "jvasp-56232",
"created_at": "2022-09-04T14:37:36.588160Z",
"updated_at": "2022-09-04T14:37:36.588184Z",
"structure_string": "Li4 Ca4 Bi4\n1.0\n4.714273 -0.000000 0.000000\n-0.000000 7.776062 0.000000\n0.000000 0.000000 8.476136\nLi Ca Bi\n4 4 4\ndirect\n0.749999 0.348309 0.071973 Li\n0.749999 0.848309 0.428027 Li\n0.250000 0.151690 0.571974 Li\n0.250000 0.651690 0.928027 Li\n0.250000 0.010731 0.202345 Ca\n0.749999 0.489269 0.702345 Ca\n0.749999 0.989269 0.797656 Ca\n0.250000 0.510730 0.297656 Ca\n0.749999 0.732249 0.100166 Bi\n0.250000 0.267751 0.899835 Bi\n0.250000 0.767750 0.600166 Bi\n0.749999 0.232249 0.399835 Bi\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Bi-Ca-Li",
"density": 5.472372812931502,
"density_atomic": 0.0386196991657707,
"volume": 310.7222546838429,
"volume_molar": 15.593442958088927,
"formula_full": "Li4 Ca4 Bi4",
"formula_reduced": "LiCaBi",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0485315733333334,
"spacegroup": 62
},
{
"id": "jvasp-103217",
"created_at": "2022-09-04T14:38:40.565146Z",
"updated_at": "2022-09-04T14:38:40.565178Z",
"structure_string": "Sb2\n1.0\n4.411121 0.000000 0.000000\n0.000000 3.117958 0.013704\n0.000000 -0.019965 4.411976\nSb\n2\ndirect\n0.750000 0.000158 0.749967 Sb\n0.250000 0.999841 0.250033 Sb\n",
"nsites": 2,
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"formula_full": "Sb2",
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"formula_anonymous": "A",
"energy_above_hull": 0.0484999999999997,
"spacegroup": 221
}
]
}