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{
"id": "jvasp-105720",
"created_at": "2022-09-04T14:36:02.186765Z",
"updated_at": "2022-09-04T14:36:02.186793Z",
"structure_string": "Ba2 Br6\n1.0\n6.860426 0.000000 0.000000\n-3.430213 5.941303 -0.000000\n-0.000000 -0.000000 6.059049\nBa Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.171670 0.343338 0.250000 Br\n0.656663 0.828330 0.250000 Br\n0.171670 0.828330 0.250000 Br\n0.828331 0.656662 0.750000 Br\n0.343338 0.171669 0.750000 Br\n0.828331 0.171669 0.750000 Br\n",
"nsites": 8,
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"elements": [
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"density": 5.0702353361121455,
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"volume": 246.96604698900677,
"volume_molar": 18.590803723857164,
"formula_full": "Ba2 Br6",
"formula_reduced": "BaBr3",
"formula_anonymous": "AB3",
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{
"id": "jvasp-120848",
"created_at": "2022-09-04T14:38:53.327301Z",
"updated_at": "2022-09-04T14:38:53.327326Z",
"structure_string": "Ba3 Br1\n1.0\n7.931503 0.737326 -1.666788\n3.013599 -5.744073 -1.450276\n-2.037903 -0.082759 -3.899791\nBa Br\n3 1\ndirect\n0.207964 -0.016523 0.793857 Ba\n0.476643 0.349252 0.427178 Ba\n0.842336 0.665747 0.110775 Ba\n0.842290 0.165701 0.110493 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Br",
"density": 3.9365369680832067,
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"volume": 207.49055969675229,
"volume_molar": 31.238433921625628,
"formula_full": "Ba3 Br1",
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"formula_anonymous": "AB3",
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"spacegroup": 71
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{
"id": "jvasp-117549",
"created_at": "2022-09-04T14:38:53.130355Z",
"updated_at": "2022-09-04T14:38:53.130386Z",
"structure_string": "Ba1 C2\n1.0\n4.411148 0.000000 0.000000\n0.000000 4.457786 0.000000\n0.000000 0.000000 4.565016\nBa C\n1 2\ndirect\n0.466644 0.000000 0.000000 Ba\n-0.033322 0.000000 0.637830 C\n-0.033322 0.000000 0.362171 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-C",
"density": 2.984699490123842,
"density_atomic": 0.03342012773979327,
"volume": 89.76626371262809,
"volume_molar": 18.01950251922422,
"formula_full": "Ba1 C2",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.6908286566666666,
"spacegroup": 47
},
{
"id": "jvasp-117552",
"created_at": "2022-09-04T14:38:46.032385Z",
"updated_at": "2022-09-04T14:38:46.032407Z",
"structure_string": "Ba1 C3\n1.0\n4.186457 -0.105652 0.373247\n-0.119437 -2.783974 0.546230\n-0.616807 0.477687 -5.047158\nBa C\n1 3\ndirect\n0.709483 -0.009459 0.018256 Ba\n0.332557 0.656889 0.350454 C\n0.149688 0.755316 0.547410 C\n0.075745 0.314870 0.667403 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 5.035390382674473,
"density_atomic": 0.06996766752133625,
"volume": 57.16926319975183,
"volume_molar": 8.607033753359838,
"formula_full": "Ba1 C3",
"formula_reduced": "BaC3",
"formula_anonymous": "AB3",
"energy_above_hull": 4.698548992499999,
"spacegroup": 8
},
{
"id": "jvasp-117551",
"created_at": "2022-09-04T14:38:51.325652Z",
"updated_at": "2022-09-04T14:38:51.325671Z",
"structure_string": "Ba1 C1\n1.0\n4.133360 -0.388587 0.805700\n-2.204689 -3.350064 -1.336892\n0.543356 -3.880984 -4.523502\nBa C\n1 1\ndirect\n0.980625 0.349589 0.154191 Ba\n0.980618 0.349586 0.654178 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 4.617093942241205,
"density_atomic": 0.037237468679280024,
"volume": 53.70934359759143,
"volume_molar": 16.17226136359502,
"formula_full": "Ba1 C1",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy_above_hull": 2.510902985,
"spacegroup": 225
},
{
"id": "jvasp-7845",
"created_at": "2022-09-04T14:37:00.831122Z",
"updated_at": "2022-09-04T14:37:00.831150Z",
"structure_string": "Ba1 C2\n1.0\n3.861481 -0.000000 -2.042165\n-1.080009 3.707374 -2.042165\n0.047130 0.062818 4.760991\nBa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.586839 0.586839 0.173680 C\n0.413160 0.413161 0.826322 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.8746159624543797,
"density_atomic": 0.04338465592142228,
"volume": 69.14887156034061,
"volume_molar": 13.880807931051066,
"formula_full": "Ba1 C2",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.470565323333333,
"spacegroup": 139
},
{
"id": "jvasp-7649",
"created_at": "2022-09-04T14:36:38.604876Z",
"updated_at": "2022-09-04T14:36:38.604891Z",
"structure_string": "Ba2 C4\n1.0\n4.308109 -0.010503 1.163579\n1.671789 3.970520 1.163579\n0.012748 0.008441 8.164594\nBa C\n2 4\ndirect\n0.816069 0.183931 0.250000 Ba\n0.183932 0.816069 0.750000 Ba\n0.121936 0.422388 0.447222 C\n0.577612 0.878065 0.052778 C\n0.422389 0.121936 0.947221 C\n0.878065 0.577612 0.552778 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.8352482165111286,
"density_atomic": 0.04294384936699204,
"volume": 139.71733061758977,
"volume_molar": 14.023290526509724,
"formula_full": "Ba2 C4",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4684486566666664,
"spacegroup": 15
},
{
"id": "jvasp-117542",
"created_at": "2022-09-04T14:38:48.816896Z",
"updated_at": "2022-09-04T14:38:48.816913Z",
"structure_string": "Ba2 C2\n1.0\n8.236819 0.986236 -0.128833\n7.087871 -3.460185 -0.059178\n0.932407 2.366882 -3.774484\nBa C\n2 2\ndirect\n0.034272 0.034074 0.592098 Ba\n0.089753 0.527099 0.953543 Ba\n0.474737 0.322501 0.215392 C\n0.649296 0.238656 0.330250 C\n",
"nsites": 4,
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"elements": [
"Ba",
"C"
],
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"density": 3.7435797668556527,
"density_atomic": 0.0301924621982039,
"volume": 132.48339846353946,
"volume_molar": 19.94584184776506,
"formula_full": "Ba2 C2",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy_above_hull": 1.898487985,
"spacegroup": 2
},
{
"id": "jvasp-117545",
"created_at": "2022-09-04T14:38:51.690314Z",
"updated_at": "2022-09-04T14:38:51.690336Z",
"structure_string": "Ba1 C1\n1.0\n4.637983 0.000000 0.000000\n-0.000000 4.637983 -0.000000\n0.000000 0.000000 4.770406\nBa C\n1 1\ndirect\n0.000000 0.000000 0.749995 Ba\n0.000000 0.000000 0.250006 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 2.4166007633030504,
"density_atomic": 0.01949020235662349,
"volume": 102.61566111037972,
"volume_molar": 30.898297769358226,
"formula_full": "Ba1 C1",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy_above_hull": 3.139462985,
"spacegroup": 123
},
{
"id": "jvasp-35776",
"created_at": "2022-09-04T14:37:18.868150Z",
"updated_at": "2022-09-04T14:37:18.868175Z",
"structure_string": "Ba1 C2\n1.0\n2.607734 1.505576 2.473178\n-2.607734 1.505576 2.473178\n-0.000000 -3.011151 2.473178\nBa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.585007 0.585007 0.585005 C\n0.414995 0.414995 0.414994 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 4.598765442098721,
"density_atomic": 0.05149306622956174,
"volume": 58.26027113292634,
"volume_molar": 11.695051782608237,
"formula_full": "Ba1 C2",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.487105323333333,
"spacegroup": 166
},
{
"id": "jvasp-36871",
"created_at": "2022-09-04T14:38:03.301263Z",
"updated_at": "2022-09-04T14:38:03.301289Z",
"structure_string": "Ba1 C1\n1.0\n-2.996266 -2.996266 0.000000\n-2.996266 0.000000 -2.996266\n-0.000000 -2.996266 -2.996266\nBa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500001 0.500001 C\n",
"nsites": 2,
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"elements": [
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"density": 4.609432521380627,
"density_atomic": 0.03717567831440907,
"volume": 53.798614865483486,
"volume_molar": 16.1991415706485,
"formula_full": "Ba1 C1",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy_above_hull": 2.5252629850000003,
"spacegroup": 225
},
{
"id": "jvasp-117543",
"created_at": "2022-09-04T14:38:51.678275Z",
"updated_at": "2022-09-04T14:38:51.678301Z",
"structure_string": "Ba1 C2\n1.0\n4.901971 0.000000 -0.134168\n0.000000 4.161803 0.000000\n-0.407103 0.000000 4.046417\nBa C\n1 2\ndirect\n0.466663 0.000000 -0.199989 Ba\n-0.146891 0.000000 -0.643984 C\n0.080228 0.000000 0.243972 C\n",
"nsites": 3,
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"elements": [
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"density": 3.2545310601077824,
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"volume": 82.32378692509093,
"volume_molar": 16.525514425304838,
"formula_full": "Ba1 C2",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
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"spacegroup": 10
}
]
}