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{
"id": "jvasp-17747",
"created_at": "2022-09-04T14:37:31.312111Z",
"updated_at": "2022-09-04T14:37:31.312139Z",
"structure_string": "Ca1 Pb3\n1.0\n4.922419 0.000000 -0.000000\n0.000000 4.922419 0.000000\n0.000000 0.000000 4.922419\nCa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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"elements": [
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"formula_reduced": "CaPb3",
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{
"id": "jvasp-18643",
"created_at": "2022-09-04T14:36:56.075641Z",
"updated_at": "2022-09-04T14:36:56.075661Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002171 -0.000000 -0.000000\n-0.000000 5.002171 -0.000000\n0.000000 0.000000 5.002171\nCa Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 125.16289570884742,
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"formula_full": "Ca3 Pb1",
"formula_reduced": "Ca3Pb",
"formula_anonymous": "AB3",
"energy_above_hull": 1.2500000000002093e-05,
"spacegroup": 221
},
{
"id": "jvasp-79216",
"created_at": "2022-09-04T14:37:12.884640Z",
"updated_at": "2022-09-04T14:37:12.884662Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002195 0.000000 0.000000\n-0.000000 5.002195 0.000000\n-0.000000 -0.000000 5.002195\nCa Pb\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Pb",
"density": 4.344012014127686,
"density_atomic": 0.03195789297537636,
"volume": 125.1646972809506,
"volume_molar": 18.843985630216846,
"formula_full": "Ca3 Pb1",
"formula_reduced": "Ca3Pb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-17586",
"created_at": "2022-09-04T14:38:30.516988Z",
"updated_at": "2022-09-04T14:38:30.517015Z",
"structure_string": "Ca2 Pb2\n1.0\n4.563205 0.000000 0.000000\n0.000000 5.065384 0.000000\n0.000000 0.000000 5.065384\nCa Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.000000 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Pb"
],
"chemical_system": "Ca-Pb",
"density": 7.014065940362039,
"density_atomic": 0.03416372860293201,
"volume": 117.08323896639054,
"volume_molar": 17.627293642308018,
"formula_full": "Ca2 Pb2",
"formula_reduced": "CaPb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-36396",
"created_at": "2022-09-04T14:36:43.343183Z",
"updated_at": "2022-09-04T14:36:43.343203Z",
"structure_string": "Ca2 Pb1\n1.0\n3.777171 3.777171 -0.000000\n3.777171 -0.000000 -3.777171\n0.000000 3.777171 -3.777171\nCa Pb\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ca-Pb",
"density": 4.4273048946931794,
"density_atomic": 0.027835005991689477,
"volume": 107.77795416662354,
"volume_molar": 21.63513369387452,
"formula_full": "Ca2 Pb1",
"formula_reduced": "Ca2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0123999999999999,
"spacegroup": 225
},
{
"id": "jvasp-13112",
"created_at": "2022-09-04T14:37:07.375093Z",
"updated_at": "2022-09-04T14:37:07.375121Z",
"structure_string": "Ca8 Pb4\n1.0\n5.144765 0.000000 0.000000\n0.000000 7.755039 0.000000\n0.000000 0.000000 9.564276\nCa Pb\n8 4\ndirect\n0.749999 0.334161 0.072517 Ca\n0.250000 0.665839 0.927483 Ca\n0.749999 0.834162 0.427483 Ca\n0.250000 0.165839 0.572517 Ca\n0.749999 0.479843 0.691833 Ca\n0.250000 0.520157 0.308168 Ca\n0.749999 0.979843 0.808168 Ca\n0.250000 0.020157 0.191832 Ca\n0.749999 0.753907 0.104392 Pb\n0.250000 0.246093 0.895608 Pb\n0.749999 0.253907 0.395608 Pb\n0.250000 0.746093 0.604392 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Pb"
],
"chemical_system": "Ca-Pb",
"density": 5.001816212740626,
"density_atomic": 0.03144702873701981,
"volume": 381.5940800115548,
"volume_molar": 19.15011052510238,
"formula_full": "Ca8 Pb4",
"formula_reduced": "Ca2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-9089",
"created_at": "2022-09-04T14:37:05.733167Z",
"updated_at": "2022-09-04T14:37:05.733189Z",
"structure_string": "Ca6 P6\n1.0\n3.813874 -6.605824 0.000000\n3.813874 6.605824 -0.000000\n-0.000000 0.000000 5.723078\nCa P\n6 6\ndirect\n0.356561 0.356561 0.500000 Ca\n0.643438 -0.000000 0.500000 Ca\n-0.000000 0.643438 0.500000 Ca\n0.690892 0.690892 0.000000 Ca\n0.309107 -0.000000 0.000000 Ca\n-0.000000 0.309107 0.000000 Ca\n0.666666 0.333333 0.203752 P\n0.666666 0.333333 0.796249 P\n0.333333 0.666666 0.796249 P\n0.333333 0.666666 0.203752 P\n0.000000 0.000000 0.698165 P\n0.000000 0.000000 0.301836 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"P"
],
"chemical_system": "Ca-P",
"density": 2.4548343974111146,
"density_atomic": 0.04161292520460879,
"volume": 288.3719407130493,
"volume_molar": 14.471803485069648,
"formula_full": "Ca6 P6",
"formula_reduced": "CaP",
"formula_anonymous": "AB",
"energy_above_hull": 0.2305379599999999,
"spacegroup": 189
},
{
"id": "jvasp-123560",
"created_at": "2022-09-04T14:38:54.597600Z",
"updated_at": "2022-09-04T14:38:54.597628Z",
"structure_string": "Ca1 P3\n1.0\n3.217010 -0.000000 -1.030127\n-0.075024 4.446344 -0.234294\n0.063997 -0.322795 5.738163\nCa P\n1 3\ndirect\n0.342187 -0.022927 0.684374 Ca\n0.619768 0.092626 0.239534 P\n0.117716 0.430998 0.235430 P\n0.920331 0.499299 0.840661 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"density": 2.6899142343708773,
"density_atomic": 0.0487191853264749,
"volume": 82.10317913149353,
"volume_molar": 12.360922539333714,
"formula_full": "Ca1 P3",
"formula_reduced": "CaP3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.99047673,
"spacegroup": 8
},
{
"id": "jvasp-12962",
"created_at": "2022-09-04T14:36:53.028263Z",
"updated_at": "2022-09-04T14:36:53.028285Z",
"structure_string": "Ca5 P8\n1.0\n6.791612 0.001961 -1.075671\n-3.623209 5.744421 -1.075671\n0.005882 0.010668 7.489306\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824453 0.175546 0.500000 Ca\n0.175546 0.824454 0.500000 Ca\n0.334671 0.665329 0.000000 Ca\n0.665329 0.334671 0.000000 Ca\n0.224863 0.224864 0.755808 P\n0.775136 0.775136 0.244192 P\n0.612189 0.920740 0.759224 P\n0.079259 0.387810 0.240777 P\n0.387810 0.079260 0.240777 P\n0.920740 0.612190 0.759224 P\n0.947122 0.947122 0.835272 P\n0.052877 0.052878 0.164729 P\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Ca-P",
"density": 2.545249347097183,
"density_atomic": 0.044460262678998136,
"volume": 292.3959332822579,
"volume_molar": 13.544995906748662,
"formula_full": "Ca5 P8",
"formula_reduced": "Ca5P8",
"formula_anonymous": "A5B8",
"energy_above_hull": 1.9658089307692304,
"spacegroup": 12
},
{
"id": "jvasp-36464",
"created_at": "2022-09-04T14:37:29.325548Z",
"updated_at": "2022-09-04T14:37:29.325576Z",
"structure_string": "Ca3 P2\n1.0\n5.283328 -0.000000 0.000000\n0.000000 5.283328 0.000000\n0.000000 -0.000000 5.283328\nCa P\n3 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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"elements": [
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"volume": 147.4764654197101,
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"formula_full": "Ca3 P2",
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"formula_anonymous": "A2B3",
"energy_above_hull": 0.8198604520000001,
"spacegroup": 221
},
{
"id": "jvasp-8194",
"created_at": "2022-09-04T14:37:50.392661Z",
"updated_at": "2022-09-04T14:37:50.392683Z",
"structure_string": "Ca2 P6\n1.0\n5.604255 -0.010142 0.001294\n1.478251 5.427305 -0.006113\n1.022475 1.720260 5.320786\nCa P\n2 6\ndirect\n0.676897 0.642805 0.645037 Ca\n0.323102 0.357196 0.354964 Ca\n0.597565 0.797266 0.100485 P\n0.402434 0.202735 0.899516 P\n0.002887 0.202197 0.997434 P\n0.997112 0.797804 0.002567 P\n0.129485 0.821178 0.603549 P\n0.870514 0.178824 0.396452 P\n",
"nsites": 8,
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"elements": [
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"density": 2.727022327118685,
"density_atomic": 0.049391279635130535,
"volume": 161.9719120277629,
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"formula_full": "Ca2 P6",
"formula_reduced": "CaP3",
"formula_anonymous": "AB3",
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"spacegroup": 2
},
{
"id": "jvasp-22677",
"created_at": "2022-09-04T14:35:55.767530Z",
"updated_at": "2022-09-04T14:35:55.767554Z",
"structure_string": "Ca1 O2\n1.0\n2.323349 2.323349 0.000000\n0.000000 2.323349 3.378620\n2.323349 0.000000 3.378620\nCa O\n1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.112268 0.887732 0.887732 O\n0.887732 0.112268 0.112268 O\n",
"nsites": 3,
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"elements": [
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"O"
],
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"density": 3.2813030819133844,
"density_atomic": 0.08224755694897527,
"volume": 36.47524754882555,
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"formula_full": "Ca1 O2",
"formula_reduced": "CaO2",
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"spacegroup": 139
}
]
}