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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=1056",
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"results": [
{
"id": "jvasp-42332",
"created_at": "2022-09-04T14:36:18.316694Z",
"updated_at": "2022-09-04T14:36:18.316727Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n0.000000 4.746533 0.008269\n8.246545 0.000000 0.000000\n0.000000 -1.900005 -7.311982\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.364842 0.637478 0.902635 Li\n0.635156 0.137478 0.097365 Li\n0.854205 0.861075 0.403191 Li\n0.145793 0.361075 0.596808 Li\n0.252270 -0.001019 0.746789 Mn\n0.747729 0.498981 0.253210 Mn\n0.880740 0.855086 0.005445 P\n0.119258 0.355086 0.994555 P\n0.377582 0.641966 0.510748 P\n0.622416 0.141965 0.489251 P\n0.771045 0.491343 0.759796 H\n0.228953 0.991343 0.240204 H\n0.882202 0.335286 0.102027 O\n0.117796 0.835286 0.897973 O\n0.992242 0.444407 0.806820 O\n0.866528 0.027089 0.598530 O\n0.741460 0.307647 0.455823 O\n0.007756 0.944407 0.193179 O\n0.612833 0.662613 0.399645 O\n0.258538 0.807647 0.544177 O\n0.761852 0.692261 0.045657 O\n0.638235 0.972535 0.903533 O\n0.498948 0.552334 0.693891 O\n0.387166 0.162613 0.600355 O\n0.238146 0.192261 0.954342 O\n0.361764 0.472535 0.096466 O\n0.501050 0.052334 0.306109 O\n0.133470 0.527089 0.401470 O\n",
"nsites": 28,
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"elements": [
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"H",
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],
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"density_atomic": 0.09787483051515496,
"volume": 286.0796780196158,
"volume_molar": 6.152900320034302,
"formula_full": "Li4 Mn2 P4 H2 O16",
"formula_reduced": "Li2MnP2HO8",
"formula_anonymous": "ABC2D2E8",
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{
"id": "jvasp-43394",
"created_at": "2022-09-04T14:38:28.603858Z",
"updated_at": "2022-09-04T14:38:28.603872Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n0.000000 5.002027 0.043131\n6.497842 0.000000 0.000000\n0.000000 -0.771247 -8.616011\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.843434 0.250000 0.896406 Li\n0.156566 0.750000 0.103594 Li\n0.783095 0.750000 0.677963 Sn\n0.216905 0.250000 0.322037 Sn\n0.742513 0.250000 0.584816 P\n0.257487 0.750000 0.415184 P\n0.618689 0.750000 0.949538 C\n0.381311 0.250000 0.050462 C\n0.536740 0.250000 0.182917 O\n0.179962 0.933752 0.305027 O\n0.179962 0.566248 0.305027 O\n0.886283 0.250000 0.437700 O\n0.562510 0.750000 0.465476 O\n0.437490 0.250000 0.534524 O\n0.463260 0.750000 0.817083 O\n0.820038 0.433752 0.694973 O\n0.820038 0.066248 0.694973 O\n0.534153 0.750000 0.079416 O\n0.465847 0.250000 0.920584 O\n0.882471 0.750000 0.927222 O\n0.113717 0.750000 0.562300 O\n0.117529 0.250000 0.072778 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.3306504572187094,
"density_atomic": 0.07862064373614588,
"volume": 279.82472483732016,
"volume_molar": 7.659744914084591,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 2.796736518181818,
"spacegroup": 11
},
{
"id": "jvasp-27231",
"created_at": "2022-09-04T14:38:34.991805Z",
"updated_at": "2022-09-04T14:38:34.991831Z",
"structure_string": "As12 Ir4\n1.0\n7.031253 -0.000000 -2.485924\n-3.515627 6.089244 -2.485924\n-0.000000 -0.000000 7.457771\nAs Ir\n12 4\ndirect\n0.492885 0.145573 0.347312 As\n0.145572 0.652687 0.798261 As\n0.347312 0.201739 0.854427 As\n0.854426 0.652687 0.507115 As\n0.652687 0.798260 0.145573 As\n0.854427 0.347312 0.201740 As\n0.652687 0.507115 0.854427 As\n0.347312 0.492885 0.145573 As\n0.145572 0.347312 0.492885 As\n0.798260 0.145573 0.652688 As\n0.201739 0.854427 0.347312 As\n0.507114 0.854427 0.652688 As\n0.499999 0.500000 0.500000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"Ir"
],
"chemical_system": "As-Ir",
"density": 8.674032457113718,
"density_atomic": 0.05010889629389024,
"volume": 319.30457829602756,
"volume_molar": 12.018106973819494,
"formula_full": "As12 Ir4",
"formula_reduced": "As3Ir",
"formula_anonymous": "AB3",
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"spacegroup": 204
},
{
"id": "jvasp-15855",
"created_at": "2022-09-04T14:37:49.933229Z",
"updated_at": "2022-09-04T14:37:49.933252Z",
"structure_string": "Er3 Al1 C1\n1.0\n5.269540 -0.000000 0.000000\n-0.000000 5.269540 0.000000\n0.000000 0.000000 5.269540\nEr Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
"Er",
"Al",
"C"
],
"chemical_system": "Al-C-Er",
"density": 6.136813992414993,
"density_atomic": 0.034170543602581434,
"volume": 146.32485974329867,
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"formula_full": "Er3 Al1 C1",
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"spacegroup": 221
},
{
"id": "jvasp-114461",
"created_at": "2022-09-04T14:38:40.858821Z",
"updated_at": "2022-09-04T14:38:40.858850Z",
"structure_string": "B2 Br1\n1.0\n3.233011 -0.026346 0.171114\n-1.600506 -3.106609 0.024008\n0.332727 -1.844958 -5.037590\nB Br\n2 1\ndirect\n0.731419 0.059233 0.426686 B\n0.223899 0.059854 0.426532 B\n0.865794 0.849981 0.822906 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"density": 3.2650805049808396,
"density_atomic": 0.058101691390938875,
"volume": 51.6336087329096,
"volume_molar": 10.36482865787823,
"formula_full": "B2 Br1",
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"spacegroup": 8
},
{
"id": "jvasp-31671",
"created_at": "2022-09-04T14:37:11.903154Z",
"updated_at": "2022-09-04T14:37:11.903179Z",
"structure_string": "Li4 B4 H16\n1.0\n4.379227 -0.000000 0.000000\n-0.000000 6.643383 0.000000\n0.000000 0.000000 6.906875\nLi B H\n4 4 16\ndirect\n0.250000 0.111939 0.160326 Li\n0.750001 0.888061 0.839673 Li\n0.750001 0.611938 0.339674 Li\n0.250000 0.388061 0.660326 Li\n0.250000 0.435801 0.300248 B\n0.750001 0.564198 0.699751 B\n0.750001 0.935801 0.199752 B\n0.250000 0.064199 0.800247 B\n0.750001 0.719943 0.603052 H\n0.250000 0.280056 0.396948 H\n0.250000 0.582573 0.407853 H\n0.750001 0.417427 0.592147 H\n0.750001 0.082573 0.092147 H\n0.250000 0.917426 0.907852 H\n0.024939 0.435939 0.195033 H\n0.975062 0.564060 0.804966 H\n0.975062 0.935939 0.304966 H\n0.475062 0.064061 0.695033 H\n0.750001 0.780056 0.103052 H\n0.475062 0.435939 0.195033 H\n0.024939 0.064061 0.695033 H\n0.524939 0.935939 0.304966 H\n0.524939 0.564060 0.804966 H\n0.250000 0.219944 0.896947 H\n",
"nsites": 24,
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"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.7200681266414114,
"density_atomic": 0.11943810297917264,
"volume": 200.9409007792519,
"volume_molar": 5.042059953891037,
"formula_full": "Li4 B4 H16",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-40261",
"created_at": "2022-09-04T14:37:27.928943Z",
"updated_at": "2022-09-04T14:37:27.928965Z",
"structure_string": "Li1 Hf1 Rh2\n1.0\n0.000000 3.106375 3.106375\n3.106375 -0.000000 3.106375\n3.106375 3.106375 0.000000\nLi Hf Rh\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Li\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500001 0.500001 Rh\n",
"nsites": 4,
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"elements": [
"Li",
"Hf",
"Rh"
],
"chemical_system": "Hf-Li-Rh",
"density": 10.836846580837394,
"density_atomic": 0.06672189133771969,
"volume": 59.95033893379296,
"volume_molar": 9.02573449172524,
"formula_full": "Li1 Hf1 Rh2",
"formula_reduced": "LiHfRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-17618",
"created_at": "2022-09-04T14:37:34.885403Z",
"updated_at": "2022-09-04T14:37:34.885435Z",
"structure_string": "Mn2 Ga1 Co1\n1.0\n3.518655 0.000000 2.031496\n1.172885 3.317420 2.031496\n0.000000 -0.000000 4.062992\nMn Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749998 0.750000 0.750002 Mn\n0.249999 0.250000 0.250001 Ga\n0.499999 0.500000 0.500001 Co\n",
"nsites": 4,
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"elements": [
"Mn",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Mn",
"density": 8.351666684585172,
"density_atomic": 0.08434063736496762,
"volume": 47.426722455164544,
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"formula_full": "Mn2 Ga1 Co1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
"nsites": 28,
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"density_atomic": 0.09808155210888382,
"volume": 285.47672215582605,
"volume_molar": 6.139932159020697,
"formula_full": "Li4 Mn2 P4 H2 O16",
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{
"id": "jvasp-74334",
"created_at": "2022-09-04T14:36:13.144273Z",
"updated_at": "2022-09-04T14:36:13.144306Z",
"structure_string": "Be2 Mo1 Se1\n1.0\n3.244981 0.000000 -0.000000\n0.000000 3.244981 -0.000000\n0.000000 0.000000 4.888379\nBe Mo Se\n2 1 1\ndirect\n0.000000 0.000000 0.280951 Be\n0.000000 0.000000 0.719049 Be\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-39860",
"created_at": "2022-09-04T14:37:27.395139Z",
"updated_at": "2022-09-04T14:37:27.395150Z",
"structure_string": "Li1 Sc2 Tc1\n1.0\n0.000000 3.270362 3.270362\n3.270362 0.000000 3.270362\n3.270362 3.270362 -0.000000\nLi Sc Tc\n1 2 1\ndirect\n0.250001 0.250001 0.250001 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 Tc\n",
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"spacegroup": 225
},
{
"id": "jvasp-37946",
"created_at": "2022-09-04T14:35:46.662203Z",
"updated_at": "2022-09-04T14:35:46.662232Z",
"structure_string": "Co3 Bi1\n1.0\n-1.940493 1.940493 3.683059\n1.940493 -1.940493 3.683059\n1.940493 1.940493 -3.683059\nCo Bi\n3 1\ndirect\n0.750000 0.250001 0.500000 Co\n0.250001 0.750000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Bi\n",
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"elements": [
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],
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"density": 11.547712454591862,
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"volume": 55.474427400565474,
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"formula_full": "Co3 Bi1",
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"spacegroup": 139
}
]
}