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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=1589",
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"results": [
{
"id": "jvasp-32731",
"created_at": "2022-09-04T14:38:02.882480Z",
"updated_at": "2022-09-04T14:38:02.882512Z",
"structure_string": "Cr1 Br2\n1.0\n3.651849 -0.000000 0.000000\n-1.825924 3.566494 -0.265379\n0.000000 -0.042222 6.153173\nCr Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.648043 0.296084 0.244536 Br\n0.351958 0.703916 0.755463 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"Br"
],
"chemical_system": "Br-Cr",
"density": 4.390882588543748,
"density_atomic": 0.037453259428851825,
"volume": 80.0998376576265,
"volume_molar": 16.079083240912514,
"formula_full": "Cr1 Br2",
"formula_reduced": "CrBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1593018700000006,
"spacegroup": 12
},
{
"id": "jvasp-4282",
"created_at": "2022-09-04T14:38:14.940535Z",
"updated_at": "2022-09-04T14:38:14.940544Z",
"structure_string": "Cr6 Br18\n1.0\n3.173510 -5.496681 0.000000\n3.173510 5.496681 0.000000\n0.000000 -0.000000 18.250974\nCr Br\n6 18\ndirect\n0.000000 -0.000000 -0.000270 Cr\n-0.000000 0.000000 0.666938 Cr\n0.333333 0.666667 0.333066 Cr\n0.333333 0.666667 0.000265 Cr\n0.666667 0.333333 0.666403 Cr\n0.666667 0.333333 0.333595 Cr\n0.684032 0.665697 0.745222 Br\n0.982628 0.667636 0.588124 Br\n0.685008 0.017372 0.588124 Br\n0.332364 0.314992 0.588124 Br\n0.000975 0.351674 0.411878 Br\n0.350699 0.999025 0.411878 Br\n0.648326 0.649301 0.411878 Br\n-0.000974 0.648323 0.254781 Br\n0.017364 0.332363 0.078546 Br\n0.351677 0.350702 0.254781 Br\n0.334303 0.018335 0.745222 Br\n0.314998 0.982636 0.078546 Br\n0.667637 0.685001 0.078546 Br\n0.018338 0.684034 0.921449 Br\n0.665696 0.981662 0.921449 Br\n0.315966 0.334304 0.921449 Br\n0.649298 0.000974 0.254781 Br\n0.981665 0.315968 0.745222 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cr",
"Br"
],
"chemical_system": "Br-Cr",
"density": 4.564491364400234,
"density_atomic": 0.03769248711807719,
"volume": 636.7316628594052,
"volume_molar": 15.977032083700843,
"formula_full": "Cr6 Br18",
"formula_reduced": "CrBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.93078242875,
"spacegroup": 148
},
{
"id": "jvasp-5851",
"created_at": "2022-09-04T14:38:17.596122Z",
"updated_at": "2022-09-04T14:38:17.596145Z",
"structure_string": "Cr2 Br2 O2\n1.0\n3.302343 0.000000 0.000000\n0.000000 3.861729 0.000000\n0.000000 0.000000 8.258050\nCr Br O\n2 2 2\ndirect\n0.000000 0.000000 0.601596 Cr\n0.500000 0.500000 0.398404 Cr\n0.000000 0.500000 0.175126 Br\n0.500000 0.000000 0.824874 Br\n0.500000 0.000000 0.452059 O\n0.000000 0.500000 0.547941 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cr",
"Br",
"O"
],
"chemical_system": "Br-Cr-O",
"density": 4.664062030482229,
"density_atomic": 0.056973089301806716,
"volume": 105.31287794867268,
"volume_molar": 10.570149580793448,
"formula_full": "Cr2 Br2 O2",
"formula_reduced": "CrBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 1.6096616683333338,
"spacegroup": 59
},
{
"id": "jvasp-93704",
"created_at": "2022-09-04T14:36:19.545773Z",
"updated_at": "2022-09-04T14:36:19.545803Z",
"structure_string": "Cr2 Br2 O2\n1.0\n3.302353 -0.000000 0.000000\n-0.000000 3.861744 0.000000\n0.000000 0.000000 8.259608\nCr Br O\n2 2 2\ndirect\n0.250002 0.250000 0.101569 Cr\n0.750000 0.749999 0.898426 Cr\n0.250001 0.749998 0.675207 Br\n0.750000 0.250000 0.324796 Br\n0.750000 0.250000 0.952053 O\n0.250001 0.749998 0.047948 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cr",
"Br",
"O"
],
"chemical_system": "Br-Cr-O",
"density": 4.663150020304737,
"density_atomic": 0.056961948790178275,
"volume": 105.33347484478193,
"volume_molar": 10.572216870919934,
"formula_full": "Cr2 Br2 O2",
"formula_reduced": "CrBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 1.6096716683333336,
"spacegroup": 59
},
{
"id": "jvasp-91316",
"created_at": "2022-09-04T14:36:19.654256Z",
"updated_at": "2022-09-04T14:36:19.654274Z",
"structure_string": "Cr2 S2 Br2\n1.0\n3.542048 -0.000000 0.000000\n-0.000000 4.736949 0.000000\n0.000000 0.000000 7.981824\nCr S Br\n2 2 2\ndirect\n0.750000 0.250000 0.872122 Cr\n0.250000 0.750000 0.127878 Cr\n0.750000 0.750000 0.926488 S\n0.250000 0.250000 0.073511 S\n0.250000 0.250000 0.648644 Br\n0.750000 0.750000 0.351355 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cr",
"S",
"Br"
],
"chemical_system": "Br-Cr-S",
"density": 4.066073387649811,
"density_atomic": 0.044801850435329,
"volume": 133.9230398231193,
"volume_molar": 13.441723280365165,
"formula_full": "Cr2 S2 Br2",
"formula_reduced": "CrSBr",
"formula_anonymous": "ABC",
"energy_above_hull": 1.691243835,
"spacegroup": 59
},
{
"id": "jvasp-120010",
"created_at": "2022-09-04T14:38:52.582138Z",
"updated_at": "2022-09-04T14:38:52.582162Z",
"structure_string": "Ru1 C1 Br1\n1.0\n2.816639 0.000000 0.000000\n0.000000 2.816639 0.000000\n0.000000 0.000000 7.913776\nRu C Br\n1 1 1\ndirect\n0.000000 0.000000 -0.024447 Ru\n0.000000 0.000000 0.764426 C\n0.000000 0.000000 0.338922 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ru",
"C",
"Br"
],
"chemical_system": "Br-C-Ru",
"density": 5.104178413691617,
"density_atomic": 0.047783188328442916,
"volume": 62.783587804546976,
"volume_molar": 12.60305343922671,
"formula_full": "Ru1 C1 Br1",
"formula_reduced": "RuCBr",
"formula_anonymous": "ABC",
"energy_above_hull": 3.5713282016666668,
"spacegroup": 99
},
{
"id": "jvasp-31341",
"created_at": "2022-09-04T14:38:11.455636Z",
"updated_at": "2022-09-04T14:38:11.455664Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.060415 -0.001727 -2.555278\n-3.490198 7.265591 -2.555278\n-0.001086 -0.001727 8.455751\nSc C Br\n7 1 12\ndirect\n0.103941 0.299079 0.037673 Sc\n0.299079 0.037673 0.103941 Sc\n0.908790 0.708502 0.976398 Sc\n0.708501 0.976398 0.908791 Sc\n0.976397 0.908791 0.708502 Sc\n0.482957 0.482957 0.482957 Sc\n0.037673 0.103941 0.299079 Sc\n0.000561 0.000561 0.000561 C\n0.389151 0.148131 0.469301 Br\n0.148131 0.469301 0.389152 Br\n0.078431 0.231952 0.691840 Br\n0.776190 0.314173 0.924475 Br\n0.314173 0.924475 0.776190 Br\n0.541041 0.616745 0.844856 Br\n0.616744 0.844857 0.541041 Br\n0.844856 0.541041 0.616744 Br\n0.231951 0.691841 0.078431 Br\n0.691840 0.078431 0.231951 Br\n0.924475 0.776190 0.314173 Br\n0.469301 0.389152 0.148131 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"C",
"Br"
],
"chemical_system": "Br-C-Sc",
"density": 4.311860143782639,
"density_atomic": 0.04039769287163208,
"volume": 495.07777742536206,
"volume_molar": 14.907140314017404,
"formula_full": "Sc7 C1 Br12",
"formula_reduced": "Sc7CBr12",
"formula_anonymous": "AB7C12",
"energy_above_hull": 1.3881748005000003,
"spacegroup": 146
},
{
"id": "jvasp-35599",
"created_at": "2022-09-04T14:37:33.710548Z",
"updated_at": "2022-09-04T14:37:33.710569Z",
"structure_string": "Tb4 C2 Br2\n1.0\n1.844830 -3.195339 0.000000\n1.844830 3.195339 0.000000\n-0.000000 -0.000000 14.132906\nTb C Br\n4 2 2\ndirect\n0.333333 0.666667 0.591056 Tb\n0.666667 0.333333 0.408944 Tb\n0.666667 0.333333 0.091056 Tb\n0.333333 0.666667 0.908944 Tb\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.333333 0.666667 0.250000 Br\n0.666667 0.333333 0.750000 Br\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"C",
"Br"
],
"chemical_system": "Br-C-Tb",
"density": 8.167320887122878,
"density_atomic": 0.0480126004112004,
"volume": 166.62292672099792,
"volume_molar": 12.542833981962685,
"formula_full": "Tb4 C2 Br2",
"formula_reduced": "Tb2CBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.92592522625,
"spacegroup": 194
},
{
"id": "jvasp-12504",
"created_at": "2022-09-04T14:37:32.886458Z",
"updated_at": "2022-09-04T14:37:32.886475Z",
"structure_string": "Cu8 Br8\n1.0\n6.923995 0.000000 0.000000\n-0.000000 6.923995 0.000000\n0.000000 0.000000 6.923995\nCu Br\n8 8\ndirect\n0.616304 0.616304 0.616304 Cu\n0.883697 0.383697 0.116304 Cu\n0.116304 0.883697 0.383697 Cu\n0.383697 0.116304 0.883697 Cu\n0.383697 0.383697 0.383697 Cu\n0.116304 0.616304 0.883697 Cu\n0.883697 0.116304 0.616304 Cu\n0.616304 0.883697 0.116304 Cu\n0.158033 0.158033 0.158033 Br\n0.341968 0.841968 0.658033 Br\n0.658033 0.341968 0.841968 Br\n0.841968 0.658033 0.341968 Br\n0.841968 0.841968 0.841968 Br\n0.658033 0.158033 0.341968 Br\n0.341968 0.658033 0.158033 Br\n0.158033 0.341968 0.658033 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.74076012264425,
"density_atomic": 0.04820030050875674,
"volume": 331.94813789787923,
"volume_molar": 12.493990071505747,
"formula_full": "Cu8 Br8",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.013285,
"spacegroup": 205
},
{
"id": "jvasp-8762",
"created_at": "2022-09-04T14:36:37.073943Z",
"updated_at": "2022-09-04T14:36:37.073964Z",
"structure_string": "Cu1 Br1\n1.0\n3.964144 -0.329916 0.571433\n-1.632429 3.627458 -0.571433\n-0.699284 -1.978687 3.427187\nCu Br\n1 1\ndirect\n0.749999 0.499999 0.250000 Cu\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.165147533672508,
"density_atomic": 0.04336736912470128,
"volume": 46.11762346590759,
"volume_molar": 13.886341001418728,
"formula_full": "Cu1 Br1",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy_above_hull": 5.000000000000143e-05,
"spacegroup": 216
},
{
"id": "jvasp-1948",
"created_at": "2022-09-04T14:36:35.459830Z",
"updated_at": "2022-09-04T14:36:35.459840Z",
"structure_string": "Cu1 Br1\n1.0\n3.485937 -0.000000 2.012607\n1.161979 3.286573 2.012607\n0.000000 0.000000 4.025213\nCu Br\n1 1\ndirect\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.165328734296792,
"density_atomic": 0.043368890512872224,
"volume": 46.11600565170982,
"volume_molar": 13.885853866177603,
"formula_full": "Cu1 Br1",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-8582",
"created_at": "2022-09-04T14:37:03.827490Z",
"updated_at": "2022-09-04T14:37:03.827515Z",
"structure_string": "Cu2 Br2\n1.0\n2.075312 -3.594545 0.000000\n2.075312 3.594545 0.000000\n0.000000 -0.000000 5.957572\nCu Br\n2 2\ndirect\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.666666 0.333333 0.750000 Br\n0.333333 0.666666 0.250000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.35985484283812,
"density_atomic": 0.04500216148887188,
"volume": 88.88461948631331,
"volume_molar": 13.38189224864044,
"formula_full": "Cu2 Br2",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.01606,
"spacegroup": 194
}
]
}