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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3834",
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"results": [
{
"id": "jvasp-120060",
"created_at": "2022-09-04T14:38:37.811092Z",
"updated_at": "2022-09-04T14:38:37.811121Z",
"structure_string": "Ca1 Br2\n1.0\n3.596934 -2.146037 0.638173\n2.125074 -8.647450 0.721850\n1.221369 -7.150733 -3.135875\nCa Br\n1 2\ndirect\n0.035751 0.206761 0.222249 Ca\n0.035188 0.703583 0.473957 Br\n0.036417 0.709843 0.970591 Br\n",
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"elements": [
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"density": 3.423421771282922,
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"volume": 96.95519104618583,
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"formula_full": "Ca1 Br2",
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{
"id": "jvasp-22667",
"created_at": "2022-09-04T14:37:09.132627Z",
"updated_at": "2022-09-04T14:37:09.132645Z",
"structure_string": "Ca2 Br4\n1.0\n4.305822 0.000000 0.000000\n0.000000 6.505609 -0.000000\n0.000000 -0.000000 6.913668\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.245147 0.844166 Br\n0.000000 0.745147 0.655834 Br\n0.000000 0.254853 0.344166 Br\n0.500000 0.754853 0.155834 Br\n",
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"formula_full": "Ca2 Br4",
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{
"id": "jvasp-3516",
"created_at": "2022-09-04T14:36:34.117079Z",
"updated_at": "2022-09-04T14:36:34.117097Z",
"structure_string": "Ca2 Br4\n1.0\n4.305629 0.000000 0.000000\n0.000000 6.505502 -0.000000\n0.000000 0.000000 6.914732\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.254942 0.344074 Br\n0.000000 0.745058 0.655925 Br\n0.500000 0.754942 0.155926 Br\n0.500000 0.245058 0.844074 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Br-Ca",
"density": 3.427430819678981,
"density_atomic": 0.030978363940048687,
"volume": 193.6835661047686,
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"formula_full": "Ca2 Br4",
"formula_reduced": "CaBr2",
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"spacegroup": 58
},
{
"id": "jvasp-120940",
"created_at": "2022-09-04T14:38:54.556023Z",
"updated_at": "2022-09-04T14:38:54.556050Z",
"structure_string": "Ca1 Br1\n1.0\n5.052180 -0.000000 -0.000000\n-2.526090 4.375316 -0.000000\n0.000000 -0.000000 3.958547\nCa Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.000000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ca",
"Br"
],
"chemical_system": "Br-Ca",
"density": 2.2768852766872594,
"density_atomic": 0.022856301170710105,
"volume": 87.50322219952895,
"volume_molar": 26.34783605195601,
"formula_full": "Ca1 Br1",
"formula_reduced": "CaBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.16794,
"spacegroup": 187
},
{
"id": "jvasp-120062",
"created_at": "2022-09-04T14:38:53.491476Z",
"updated_at": "2022-09-04T14:38:53.491510Z",
"structure_string": "Ca2 Br2\n1.0\n3.764562 0.000000 0.000000\n0.000000 3.764562 -0.000000\n0.000000 0.000000 8.775869\nCa Br\n2 2\ndirect\n0.000000 0.000000 0.175554 Ca\n0.500000 0.500000 0.824446 Ca\n0.000000 0.000000 0.660609 Br\n0.500000 0.500000 0.339392 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Ca",
"density": 3.203879326876494,
"density_atomic": 0.0321618447620009,
"volume": 124.37097528453917,
"volume_molar": 18.724487990549402,
"formula_full": "Ca2 Br2",
"formula_reduced": "CaBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-58333",
"created_at": "2022-09-04T14:37:37.904865Z",
"updated_at": "2022-09-04T14:37:37.904889Z",
"structure_string": "Ca3 B3 P3 O15\n1.0\n3.322661 -5.755018 -0.000000\n3.322661 5.755018 0.000000\n-0.000000 -0.000000 6.756096\nCa B P O\n3 3 3 15\ndirect\n-0.000000 0.600738 0.166667 Ca\n0.600738 -0.000000 0.833334 Ca\n0.399262 0.399262 0.500000 Ca\n0.897221 0.897221 0.500000 B\n-0.000000 0.102778 0.166667 B\n0.102778 -0.000000 0.833334 B\n-0.000000 0.579843 0.666667 P\n0.579843 -0.000000 0.333333 P\n0.420157 0.420157 0.000000 P\n0.604404 0.468315 0.153877 O\n0.192598 0.351335 0.126086 O\n0.648665 0.841263 0.459419 O\n0.158737 0.807402 0.792753 O\n0.841263 0.648665 0.540582 O\n0.807402 0.158737 0.207247 O\n0.047636 -0.000000 0.333333 O\n0.136088 0.531685 0.512789 O\n0.395595 0.863912 0.179456 O\n0.468315 0.604404 0.846123 O\n0.531685 0.136088 0.487211 O\n0.952364 0.952364 0.000000 O\n-0.000000 0.047636 0.666667 O\n0.351335 0.192598 0.873915 O\n0.863912 0.395595 0.820545 O\n",
"nsites": 24,
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"elements": [
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"B",
"P",
"O"
],
"chemical_system": "B-Ca-O-P",
"density": 3.120690664336288,
"density_atomic": 0.09288652459798169,
"volume": 258.3797822544594,
"volume_molar": 6.483330909477104,
"formula_full": "Ca3 B3 P3 O15",
"formula_reduced": "CaBPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 152
},
{
"id": "jvasp-105311",
"created_at": "2022-09-04T14:36:57.566133Z",
"updated_at": "2022-09-04T14:36:57.566143Z",
"structure_string": "Ca1 B1 Pd3\n1.0\n4.296637 -0.000000 0.000000\n0.000000 4.296637 0.000000\n0.000000 0.000000 4.296637\nCa B Pd\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 -0.000000 Pd\n-0.000000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "B-Ca-Pd",
"density": 7.748893390132091,
"density_atomic": 0.06303532732188315,
"volume": 79.32060024798533,
"volume_molar": 9.553596397221172,
"formula_full": "Ca1 B1 Pd3",
"formula_reduced": "CaBPd3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8083440206666668,
"spacegroup": 221
},
{
"id": "jvasp-37883",
"created_at": "2022-09-04T14:38:07.370693Z",
"updated_at": "2022-09-04T14:38:07.370709Z",
"structure_string": "Ca1 B1 O3\n1.0\n3.468591 0.000000 -0.000000\n0.000000 3.468591 -0.000000\n0.000000 0.000000 3.468591\nCa B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 3.9348655607328804,
"density_atomic": 0.11981487132105405,
"volume": 41.731046779677946,
"volume_molar": 5.0262047553873055,
"formula_full": "Ca1 B1 O3",
"formula_reduced": "CaBO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.0300247006666665,
"spacegroup": 221
},
{
"id": "jvasp-57721",
"created_at": "2022-09-04T14:38:34.480745Z",
"updated_at": "2022-09-04T14:38:34.480773Z",
"structure_string": "Ca4 B8 O16\n1.0\n4.313774 -0.000000 0.000000\n-0.000000 6.165478 0.000000\n0.000000 0.000000 11.675076\nCa B O\n4 8 16\ndirect\n0.774116 0.250000 0.500000 Ca\n0.725883 0.750000 0.000000 Ca\n0.225883 0.750000 0.500000 Ca\n0.274116 0.250000 0.000000 Ca\n0.670942 0.872658 0.692413 B\n0.670942 0.627342 0.307588 B\n0.829056 0.127342 0.192412 B\n0.829056 0.372658 0.807588 B\n0.170943 0.627342 0.192412 B\n0.329057 0.372658 0.692413 B\n0.329057 0.127342 0.307588 B\n0.170943 0.872658 0.807588 B\n0.271744 0.908039 0.913604 O\n0.151674 0.350066 0.791872 O\n0.151674 0.149935 0.208128 O\n0.228255 0.091961 0.413604 O\n0.228255 0.408039 0.586397 O\n0.271744 0.591962 0.086397 O\n0.771744 0.908039 0.586397 O\n0.848326 0.649935 0.208128 O\n0.728255 0.408039 0.913604 O\n0.728255 0.091961 0.086397 O\n0.651673 0.149935 0.291872 O\n0.651673 0.350066 0.708129 O\n0.348326 0.649935 0.291872 O\n0.848326 0.850066 0.791872 O\n0.771744 0.591962 0.413604 O\n0.348326 0.850066 0.708129 O\n",
"nsites": 28,
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],
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"density": 2.688761104976005,
"density_atomic": 0.09017251319708569,
"volume": 310.5159100845039,
"volume_molar": 6.678466138387093,
"formula_full": "Ca4 B8 O16",
"formula_reduced": "Ca(BO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 60
},
{
"id": "jvasp-22039",
"created_at": "2022-09-04T14:37:36.301810Z",
"updated_at": "2022-09-04T14:37:36.301836Z",
"structure_string": "Ca2 B4 Ir4\n1.0\n5.334900 0.018062 -1.430495\n-2.794579 4.544426 -1.430495\n-0.012585 -0.022604 6.149025\nCa B Ir\n2 4 4\ndirect\n0.875000 0.125000 0.250001 Ca\n0.125000 0.875001 0.750000 Ca\n0.552899 0.447101 0.250001 B\n0.802899 0.197101 0.750000 B\n0.197101 0.802900 0.250001 B\n0.447101 0.552900 0.750000 B\n0.505434 0.755435 0.510869 Ir\n0.755434 0.505434 0.010869 Ir\n0.494566 0.244566 0.489132 Ir\n0.244566 0.494567 0.989132 Ir\n",
"nsites": 10,
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"elements": [
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],
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"density": 9.941040214431428,
"density_atomic": 0.06709457639724294,
"volume": 149.0433435452902,
"volume_molar": 8.975599941707753,
"formula_full": "Ca2 B4 Ir4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 70
},
{
"id": "jvasp-38849",
"created_at": "2022-09-04T14:38:05.767131Z",
"updated_at": "2022-09-04T14:38:05.767162Z",
"structure_string": "Ca1 Bi1 Pd2\n1.0\n-0.000000 3.466947 3.466947\n3.466947 0.000000 3.466947\n3.466947 3.466947 -0.000000\nCa Bi Pd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Bi\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 83.34347479613051,
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"formula_full": "Ca1 Bi1 Pd2",
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"spacegroup": 225
},
{
"id": "jvasp-9229",
"created_at": "2022-09-04T14:37:27.785211Z",
"updated_at": "2022-09-04T14:37:27.785239Z",
"structure_string": "Ca2 Bi4 O12\n1.0\n5.638448 -0.000087 -0.000022\n0.000076 5.925600 -0.000042\n0.000047 0.000699 8.139937\nCa Bi O\n2 4 12\ndirect\n0.475188 0.421435 0.250056 Ca\n0.975190 0.078557 0.749932 Ca\n0.495125 0.986692 0.000662 Bi\n0.995126 0.513300 0.999328 Bi\n0.995024 0.513318 0.500634 Bi\n0.495024 0.986673 0.499355 Bi\n0.366956 0.965672 0.750016 O\n0.866956 0.534320 0.249973 O\n0.321860 0.680590 0.063433 O\n0.821861 0.819403 0.936557 O\n0.202608 0.211962 0.441580 O\n0.202826 0.212087 0.058548 O\n0.702827 0.287908 0.941441 O\n0.607659 0.044792 0.250019 O\n0.821667 0.819316 0.563508 O\n0.321667 0.680676 0.436481 O\n0.702610 0.288030 0.558409 O\n0.107660 0.455201 0.749968 O\n",
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"formula_full": "Ca2 Bi4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 31
}
]
}