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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-structure_string&page=1553",
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"results": [
{
"id": "jvasp-94278",
"created_at": "2022-09-04T14:35:59.294932Z",
"updated_at": "2022-09-04T14:35:59.294945Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200765 -0.000000 -0.000000\n-0.000000 4.200765 0.000000\n-0.000000 0.000000 7.611201\nPb Br F\n2 2 2\ndirect\n0.749999 0.749999 0.806184 Pb\n0.250000 0.250000 0.193816 Pb\n0.749999 0.749999 0.351912 Br\n0.250000 0.250000 0.648088 Br\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Br",
"F"
],
"chemical_system": "Br-F-Pb",
"density": 7.568954030183276,
"density_atomic": 0.04467260575053686,
"volume": 134.31049967189108,
"volume_molar": 13.480612242834365,
"formula_full": "Pb2 Br2 F2",
"formula_reduced": "PbBrF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-3579",
"created_at": "2022-09-04T14:36:11.565421Z",
"updated_at": "2022-09-04T14:36:11.565450Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200447 0.000000 0.000000\n0.000000 4.200447 0.000000\n0.000000 0.000000 7.614561\nPb Br F\n2 2 2\ndirect\n0.000000 0.500000 0.806212 Pb\n0.500000 0.000000 0.193788 Pb\n0.500000 0.000000 0.648133 Br\n0.000000 0.500000 0.351867 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br",
"F"
],
"chemical_system": "Br-F-Pb",
"density": 7.566759726295974,
"density_atomic": 0.044659654783723815,
"volume": 134.3494487151006,
"volume_molar": 13.484521519845616,
"formula_full": "Pb2 Br2 F2",
"formula_reduced": "PbBrF",
"formula_anonymous": "ABC",
"energy_above_hull": 3.0000000000085517e-05,
"spacegroup": 129
},
{
"id": "jvasp-115682",
"created_at": "2022-09-04T14:38:45.518792Z",
"updated_at": "2022-09-04T14:38:45.518816Z",
"structure_string": "Pb2 Br2 Cl2\n1.0\n7.770628 0.000000 0.698717\n0.000000 4.593564 0.000000\n-2.546333 0.000000 5.007041\nPb Br Cl\n2 2 2\ndirect\n0.715861 0.749999 0.884321 Pb\n0.284140 0.250000 0.115678 Pb\n0.077252 0.749999 0.776133 Br\n0.922748 0.250000 0.223866 Br\n0.442148 0.250000 0.710720 Cl\n0.557853 0.749999 0.289279 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Pb",
"density": 5.731653390225268,
"density_atomic": 0.03210299901914642,
"volume": 186.89842641871445,
"volume_molar": 18.75881052860002,
"formula_full": "Pb2 Br2 Cl2",
"formula_reduced": "PbBrCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.00632,
"spacegroup": 11
},
{
"id": "jvasp-36723",
"created_at": "2022-09-04T14:37:58.849250Z",
"updated_at": "2022-09-04T14:37:58.849273Z",
"structure_string": "Pb2 Br2 Cl2\n1.0\n4.613712 0.000000 0.000000\n-0.000000 4.613712 -0.000000\n0.000000 0.000000 7.896813\nPb Br Cl\n2 2 2\ndirect\n0.500000 0.000000 0.764964 Pb\n0.000000 0.500000 0.235036 Pb\n0.000000 0.500000 0.638214 Br\n0.500000 0.000000 0.361785 Br\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Pb",
"density": 6.372836082734792,
"density_atomic": 0.03569426421739281,
"volume": 168.0942339491164,
"volume_molar": 16.87145229643249,
"formula_full": "Pb2 Br2 Cl2",
"formula_reduced": "PbBrCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0136666666666666,
"spacegroup": 129
},
{
"id": "jvasp-115683",
"created_at": "2022-09-04T14:38:46.513517Z",
"updated_at": "2022-09-04T14:38:46.513541Z",
"structure_string": "Pb2 Br2 Cl2\n1.0\n4.612706 -0.000000 0.000000\n0.000000 4.612706 0.000000\n0.000000 0.000000 7.911427\nPb Br Cl\n2 2 2\ndirect\n0.000000 0.500001 0.765021 Pb\n0.500001 0.000000 0.234979 Pb\n0.500001 0.000000 0.638399 Br\n0.000000 0.500001 0.361601 Br\n0.500001 0.500001 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Pb",
"density": 6.363839082980162,
"density_atomic": 0.035643872008612236,
"volume": 168.33188040149753,
"volume_molar": 16.895304636221724,
"formula_full": "Pb2 Br2 Cl2",
"formula_reduced": "PbBrCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0087266666666667,
"spacegroup": 129
},
{
"id": "jvasp-117858",
"created_at": "2022-09-04T14:38:53.003326Z",
"updated_at": "2022-09-04T14:38:53.003366Z",
"structure_string": "Pb2 Br2\n1.0\n6.065762 -0.075422 -1.430957\n-2.287997 -3.023995 0.721456\n1.894125 -3.787432 -6.779521\nPb Br\n2 2\ndirect\n0.174097 0.376168 0.616685 Pb\n0.674233 0.376481 0.116552 Pb\n0.039502 0.144026 0.251337 Br\n0.539488 0.144151 0.751314 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.854123439909183,
"density_atomic": 0.0329487829621976,
"volume": 121.40053866600266,
"volume_molar": 18.277278304662264,
"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.520500000002812e-05,
"spacegroup": 38
},
{
"id": "jvasp-117868",
"created_at": "2022-09-04T14:38:53.163267Z",
"updated_at": "2022-09-04T14:38:53.163301Z",
"structure_string": "Pb2 Br2\n1.0\n3.929330 0.000000 0.000000\n0.000000 3.929330 0.000000\n-0.000000 0.000000 7.953610\nPb Br\n2 2\ndirect\n0.000000 0.000000 0.634681 Pb\n0.500000 0.500000 0.365319 Pb\n0.000000 0.000000 0.164221 Br\n0.500000 0.500000 0.835779 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.7645633285707145,
"density_atomic": 0.03257306991246795,
"volume": 122.80082935839354,
"volume_molar": 18.488096996024662,
"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.059115205,
"spacegroup": 129
},
{
"id": "jvasp-117865",
"created_at": "2022-09-04T14:38:53.566314Z",
"updated_at": "2022-09-04T14:38:53.566338Z",
"structure_string": "Pb2 Br1\n1.0\n5.758778 0.000000 1.645019\n0.000000 3.420564 0.000000\n1.695310 0.000000 6.089804\nPb Br\n2 1\ndirect\n-0.098277 0.000000 0.038846 Pb\n0.031415 0.000000 0.474714 Pb\n0.466863 0.000000 -0.113560 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.433585800804014,
"density_atomic": 0.027169171234371545,
"volume": 110.41926800493344,
"volume_molar": 22.165345818062452,
"formula_full": "Pb2 Br1",
"formula_reduced": "Pb2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 0.21696041,
"spacegroup": 38
},
{
"id": "jvasp-117869",
"created_at": "2022-09-04T14:38:48.630501Z",
"updated_at": "2022-09-04T14:38:48.630526Z",
"structure_string": "Pb2 Br1\n1.0\n5.482973 0.000000 0.000000\n0.000000 3.378082 0.000000\n0.000000 0.000000 6.448862\nPb Br\n2 1\ndirect\n-0.033334 0.000000 0.756386 Pb\n-0.033334 0.000000 0.243613 Pb\n0.466668 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 6.871852737207793,
"density_atomic": 0.025116081083558575,
"volume": 119.44538600665103,
"volume_molar": 23.9772309221529,
"formula_full": "Pb2 Br1",
"formula_reduced": "Pb2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2464970766666667,
"spacegroup": 47
},
{
"id": "jvasp-17537",
"created_at": "2022-09-04T14:38:17.192434Z",
"updated_at": "2022-09-04T14:38:17.192470Z",
"structure_string": "Pb2 Au4\n1.0\n4.959241 0.000000 2.863219\n1.653080 4.675617 2.863219\n0.000000 0.000000 5.726439\nPb Au\n2 4\ndirect\n0.125000 0.125000 0.125000 Pb\n0.875000 0.875000 0.875001 Pb\n0.500000 -0.000000 0.500000 Au\n-0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Au"
],
"chemical_system": "Au-Pb",
"density": 15.035261327100043,
"density_atomic": 0.04518689174633612,
"volume": 132.78187031942724,
"volume_molar": 13.327185223994283,
"formula_full": "Pb2 Au4",
"formula_reduced": "PbAu2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3023619866666666,
"spacegroup": 227
},
{
"id": "jvasp-36847",
"created_at": "2022-09-04T14:37:47.696903Z",
"updated_at": "2022-09-04T14:37:47.696931Z",
"structure_string": "Pb2 Au2 O4\n1.0\n3.672459 0.017274 0.004696\n0.090895 5.581135 0.064695\n0.896138 0.287230 6.831997\nPb Au O\n2 2 4\ndirect\n0.325393 0.507463 0.257028 Pb\n0.674609 0.492537 0.742974 Pb\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.217337 0.311320 0.564053 O\n0.886784 0.179878 0.248510 O\n0.113217 0.820122 0.751492 O\n0.782665 0.688680 0.435949 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Au",
"O"
],
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"density": 10.351839014807807,
"density_atomic": 0.057171188841978686,
"volume": 139.93062173522438,
"volume_molar": 10.53352375904796,
"formula_full": "Pb2 Au2 O4",
"formula_reduced": "PbAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.1865938475000002,
"spacegroup": 2
},
{
"id": "jvasp-36800",
"created_at": "2022-09-04T14:38:06.109625Z",
"updated_at": "2022-09-04T14:38:06.109647Z",
"structure_string": "Pb2 Au2 O4\n1.0\n1.863531 -3.227731 0.000000\n1.863531 3.227731 0.000000\n0.000000 -0.000000 12.463561\nPb Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.591048 O\n0.333333 0.666667 0.091048 O\n0.333333 0.666667 0.408952 O\n0.666667 0.333333 0.908952 O\n",
"nsites": 8,
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"elements": [
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"density": 9.661046646638194,
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"volume": 149.9360599763862,
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"formula_full": "Pb2 Au2 O4",
"formula_reduced": "PbAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.1970363475,
"spacegroup": 194
}
]
}