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{
"id": "jvasp-117849",
"created_at": "2022-09-04T14:38:53.121145Z",
"updated_at": "2022-09-04T14:38:53.121171Z",
"structure_string": "P1 Br3\n1.0\n5.927366 -1.501503 -1.210602\n1.489987 -6.039659 0.485205\n0.111300 0.659360 -3.986196\nP Br\n1 3\ndirect\n0.392915 -0.018510 0.153421 P\n0.060336 0.982619 -0.006104 Br\n0.723279 0.646580 0.682698 Br\n0.386284 0.317608 0.014488 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-P",
"density": 3.462781956513565,
"density_atomic": 0.03081559992877551,
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"volume_molar": 19.54250695725234,
"formula_full": "P1 Br3",
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{
"id": "jvasp-117848",
"created_at": "2022-09-04T14:38:51.877241Z",
"updated_at": "2022-09-04T14:38:51.877257Z",
"structure_string": "P3 Br1\n1.0\n5.697184 -0.479189 0.390399\n-5.151316 -3.193058 -0.090833\n-1.549430 0.758105 -4.764896\nP Br\n3 1\ndirect\n0.049383 -0.045975 0.011148 P\n0.254259 0.327821 0.685941 P\n0.309474 0.089447 0.497708 P\n0.278715 0.755684 0.071436 Br\n",
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"volume": 95.31104490722464,
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"formula_full": "P3 Br1",
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"spacegroup": 1
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{
"id": "jvasp-117847",
"created_at": "2022-09-04T14:38:53.722643Z",
"updated_at": "2022-09-04T14:38:53.722667Z",
"structure_string": "P1 Br3\n1.0\n6.647311 0.000000 0.000000\n-3.323656 5.756740 -0.000000\n0.000000 -0.000000 3.529070\nP Br\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.350143 0.000000 0.000000 Br\n1.000000 0.350143 0.000000 Br\n0.649856 0.649857 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-P",
"density": 3.328370192292937,
"density_atomic": 0.029619457866133476,
"volume": 135.04636101302688,
"volume_molar": 20.331704878655604,
"formula_full": "P1 Br3",
"formula_reduced": "PBr3",
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"spacegroup": 189
},
{
"id": "jvasp-117846",
"created_at": "2022-09-04T14:38:29.162558Z",
"updated_at": "2022-09-04T14:38:29.162584Z",
"structure_string": "P2 Br1\n1.0\n5.518174 0.000000 0.000000\n0.000000 5.166862 0.000000\n0.000000 0.000000 3.079475\nP Br\n2 1\ndirect\n0.189437 0.923997 0.000000 P\n0.810562 0.923997 0.000000 P\n0.000000 0.424005 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-P",
"density": 2.6827744891017855,
"density_atomic": 0.03416821719791581,
"volume": 87.8008935210993,
"volume_molar": 17.624977987927732,
"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 1.931425035,
"spacegroup": 47
},
{
"id": "jvasp-117845",
"created_at": "2022-09-04T14:38:29.133585Z",
"updated_at": "2022-09-04T14:38:29.133619Z",
"structure_string": "P1 Br5\n1.0\n6.468649 0.000000 0.000000\n0.000000 7.476774 0.000000\n0.000000 0.000000 8.064825\nP Br\n1 5\ndirect\n0.825357 0.000000 0.500000 P\n0.820655 0.000000 0.206058 Br\n0.652908 0.736138 0.500000 Br\n0.652908 0.263861 0.500000 Br\n0.171742 0.000000 0.500000 Br\n0.820655 0.000000 0.793942 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 1.8327075651553746,
"density_atomic": 0.015382554509252045,
"volume": 390.052250189734,
"volume_molar": 39.14915923995525,
"formula_full": "P1 Br5",
"formula_reduced": "PBr5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.4670876708333333,
"spacegroup": 25
},
{
"id": "jvasp-117844",
"created_at": "2022-09-04T14:38:50.430164Z",
"updated_at": "2022-09-04T14:38:50.430191Z",
"structure_string": "P2 Br1\n1.0\n3.463862 0.028744 -0.619293\n1.843688 -2.997070 0.008738\n1.489235 1.896562 -6.394541\nP Br\n2 1\ndirect\n0.705517 0.976541 0.621448 P\n0.279904 0.144135 0.417902 P\n-0.007347 0.060361 0.019770 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Br-P",
"density": 3.8153908164935073,
"density_atomic": 0.04859338816678952,
"volume": 61.73679410258345,
"volume_molar": 12.392922138563183,
"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 1.7378383683333336,
"spacegroup": 12
},
{
"id": "jvasp-117843",
"created_at": "2022-09-04T14:38:29.093295Z",
"updated_at": "2022-09-04T14:38:29.093321Z",
"structure_string": "P2 Br1\n1.0\n3.288155 0.000000 1.012189\n0.000000 2.662541 0.000000\n-0.572849 0.000000 7.134228\nP Br\n2 1\ndirect\n-0.497793 0.000000 -0.592960 P\n0.097725 0.000000 0.192958 P\n0.800068 0.000000 -0.199998 Br\n",
"nsites": 3,
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"elements": [
"P",
"Br"
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"chemical_system": "Br-P",
"density": 3.6803017589399305,
"density_atomic": 0.046872873722395146,
"volume": 64.00290320938112,
"volume_molar": 12.847816405851628,
"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 1.774738368333333,
"spacegroup": 65
},
{
"id": "jvasp-117842",
"created_at": "2022-09-04T14:38:52.332279Z",
"updated_at": "2022-09-04T14:38:52.332310Z",
"structure_string": "P1 Br2\n1.0\n4.163317 0.000000 0.000000\n0.000000 3.413040 0.000000\n0.000000 0.000000 7.183704\nP Br\n1 2\ndirect\n0.351413 0.000000 0.000000 P\n0.024294 0.000000 0.750306 Br\n0.024294 0.000000 0.249694 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Br-P",
"density": 3.1035351305389876,
"density_atomic": 0.029389484435366934,
"volume": 102.07732655527083,
"volume_molar": 20.490800964010894,
"formula_full": "P1 Br2",
"formula_reduced": "PBr2",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-117841",
"created_at": "2022-09-04T14:38:50.060689Z",
"updated_at": "2022-09-04T14:38:50.060714Z",
"structure_string": "P1 Br1\n1.0\n4.599413 -0.000000 -0.000000\n-2.299706 3.983208 0.000000\n-0.000000 -0.000000 3.127769\nP Br\n1 1\ndirect\n0.333333 0.666666 0.000000 P\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
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"elements": [
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"Br"
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"density": 3.213094390979566,
"density_atomic": 0.034902772846970465,
"volume": 57.30203754208596,
"volume_molar": 17.254046795662305,
"formula_full": "P1 Br1",
"formula_reduced": "PBr",
"formula_anonymous": "AB",
"energy_above_hull": 1.3929598025,
"spacegroup": 187
},
{
"id": "jvasp-117840",
"created_at": "2022-09-04T14:38:52.973321Z",
"updated_at": "2022-09-04T14:38:52.973351Z",
"structure_string": "P1 Br2\n1.0\n8.262770 0.000000 -5.268526\n0.000000 2.795434 0.000000\n-5.146147 0.000000 6.781929\nP Br\n1 2\ndirect\n0.075733 0.000000 0.404819 P\n-0.074320 0.000000 -0.048344 Br\n0.225681 0.000000 -0.142110 Br\n",
"nsites": 3,
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"elements": [
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"Br"
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"chemical_system": "Br-P",
"density": 3.91800233386243,
"density_atomic": 0.037102228189949175,
"volume": 80.85767745918523,
"volume_molar": 16.231210506196422,
"formula_full": "P1 Br2",
"formula_reduced": "PBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.91577457,
"spacegroup": 65
},
{
"id": "jvasp-11784",
"created_at": "2022-09-04T14:37:10.003455Z",
"updated_at": "2022-09-04T14:37:10.003493Z",
"structure_string": "Nd2 Cr2 O8\n1.0\n5.883587 0.000233 -1.695269\n-3.331990 4.849167 -1.695269\n-0.000122 -0.000233 6.122951\nNd Cr O\n2 2 8\ndirect\n0.125001 0.875001 0.250000 Nd\n0.875001 0.125000 0.750000 Nd\n0.375001 0.625001 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.794272 0.723481 0.429210 O\n0.365062 0.794272 0.570790 O\n0.723482 0.794272 0.929210 O\n0.794272 0.365061 0.070790 O\n0.634939 0.205729 0.429210 O\n0.205729 0.276519 0.570790 O\n0.205730 0.634939 0.929210 O\n0.276519 0.205729 0.070790 O\n",
"nsites": 12,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Nd-O",
"density": 4.947383631634585,
"density_atomic": 0.06869274423236993,
"volume": 174.69093911006203,
"volume_molar": 8.766778540144855,
"formula_full": "Nd2 Cr2 O8",
"formula_reduced": "NdCrO4",
"formula_anonymous": "ABC4",
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"spacegroup": 141
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{
"id": "jvasp-117839",
"created_at": "2022-09-04T14:38:47.531572Z",
"updated_at": "2022-09-04T14:38:47.531598Z",
"structure_string": "P2 Br2\n1.0\n7.644966 -0.271926 -2.916699\n4.320168 -4.637121 -2.009370\n1.930390 -3.292828 -4.178526\nP Br\n2 2\ndirect\n0.668282 0.834594 -0.018549 P\n0.549189 0.454436 0.218073 P\n0.901584 0.052071 0.102869 Br\n0.315786 0.142604 0.190837 Br\n",
"nsites": 4,
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"elements": [
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"density": 3.3758941482802065,
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"formula_full": "P2 Br2",
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"spacegroup": 4
}
]
}