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{
"id": "jvasp-107388",
"created_at": "2022-09-04T14:36:51.119279Z",
"updated_at": "2022-09-04T14:36:51.119305Z",
"structure_string": "Co1 Pt1 F6\n1.0\n4.457385 0.076252 3.079756\n1.655768 4.139145 3.079756\n0.110580 0.076252 5.416729\nCo Pt F\n1 1 6\ndirect\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Pt\n0.252918 0.591553 0.905818 F\n0.591552 0.905818 0.252919 F\n0.408447 0.094182 0.747083 F\n0.747082 0.408448 0.094184 F\n0.905817 0.252917 0.591554 F\n0.094183 0.747083 0.408448 F\n",
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{
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"created_at": "2022-09-04T14:38:26.246112Z",
"updated_at": "2022-09-04T14:38:26.246142Z",
"structure_string": "Ga1 Ge1 Pt6\n1.0\n4.852935 0.026658 -2.848453\n-1.578289 4.589194 -2.848453\n-0.018912 -0.026658 5.627105\nGa Ge Pt\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000001 Ge\n0.945595 0.945594 0.398882 Pt\n0.546712 0.546711 0.601119 Pt\n0.054406 0.453288 0.000000 Pt\n0.453289 0.054406 0.000001 Pt\n0.500001 -0.000000 0.500000 Pt\n-0.000000 0.499999 0.499999 Pt\n",
"nsites": 8,
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"elements": [
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"Ge",
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"volume": 124.82421658868113,
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"formula_full": "Ga1 Ge1 Pt6",
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{
"id": "jvasp-110084",
"created_at": "2022-09-04T14:38:20.578398Z",
"updated_at": "2022-09-04T14:38:20.578414Z",
"structure_string": "Ag1 Pb1 F6\n1.0\n4.575425 0.043056 2.282839\n2.672883 4.454534 0.064578\n-0.247895 0.179519 5.798652\nAg Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pb\n0.846584 0.905254 0.740249 F\n0.153416 0.094746 0.259751 F\n0.816177 0.757560 0.249802 F\n0.183822 0.242440 0.750198 F\n0.537575 0.556535 0.732275 F\n0.462424 0.443465 0.267725 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "Ag-F-Pb",
"density": 5.884293108050365,
"density_atomic": 0.06607216785080844,
"volume": 121.07972630872462,
"volume_molar": 9.114489437667686,
"formula_full": "Ag1 Pb1 F6",
"formula_reduced": "AgPbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 2
},
{
"id": "jvasp-94211",
"created_at": "2022-09-04T14:36:13.447357Z",
"updated_at": "2022-09-04T14:36:13.447368Z",
"structure_string": "Hf1 Mg6 Fe1\n1.0\n6.335436 -0.156559 0.000000\n-3.303302 5.408368 0.000000\n0.000000 0.000000 4.762833\nHf Mg Fe\n1 6 1\ndirect\n0.304200 0.195801 0.749999 Hf\n0.176447 0.838421 0.250000 Mg\n0.661580 0.323553 0.250000 Mg\n0.673788 0.826213 0.250000 Mg\n0.317274 0.669951 0.749999 Mg\n0.830050 0.182727 0.749999 Mg\n0.832649 0.667352 0.749999 Mg\n0.204017 0.295983 0.250000 Fe\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Fe"
],
"chemical_system": "Fe-Hf-Mg",
"density": 3.9275166092199125,
"density_atomic": 0.049772194423229645,
"volume": 160.73231435152968,
"volume_molar": 12.099407771318498,
"formula_full": "Hf1 Mg6 Fe1",
"formula_reduced": "HfMg6Fe",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94060",
"created_at": "2022-09-04T14:35:56.519816Z",
"updated_at": "2022-09-04T14:35:56.519837Z",
"structure_string": "Mg6 Nb1 V1\n1.0\n6.249031 0.192212 0.000000\n-2.958056 5.123502 0.000000\n0.000000 0.000000 4.964860\nMg Nb V\n6 1 1\ndirect\n0.654022 0.327574 0.250000 Mg\n0.654022 0.826447 0.250000 Mg\n0.330268 0.162636 0.750000 Mg\n0.330267 0.667632 0.750000 Mg\n0.863336 0.181669 0.750000 Mg\n0.855384 0.677692 0.750000 Mg\n0.153233 0.826616 0.250000 Nb\n0.159466 0.329732 0.250000 V\n",
"nsites": 8,
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"elements": [
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"V"
],
"chemical_system": "Mg-Nb-V",
"density": 2.973261306616571,
"density_atomic": 0.0494491277301373,
"volume": 161.7824290786087,
"volume_molar": 12.178457005076233,
"formula_full": "Mg6 Nb1 V1",
"formula_reduced": "Mg6NbV",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.7263822375,
"spacegroup": 38
},
{
"id": "jvasp-94739",
"created_at": "2022-09-04T14:35:50.648697Z",
"updated_at": "2022-09-04T14:35:50.648707Z",
"structure_string": "Mg6 Al1 Ga1\n1.0\n6.172841 -0.025162 0.000000\n-3.108212 5.333254 0.000000\n0.000000 0.000000 5.131996\nMg Al Ga\n6 1 1\ndirect\n0.165814 0.841956 0.250000 Mg\n0.658043 0.334186 0.250000 Mg\n0.665456 0.834544 0.250000 Mg\n0.334623 0.658324 0.750001 Mg\n0.841676 0.165377 0.750001 Mg\n0.834604 0.665396 0.750001 Mg\n0.161371 0.338629 0.250000 Al\n0.338412 0.161588 0.750001 Ga\n",
"nsites": 8,
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"elements": [
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"Al",
"Ga"
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"chemical_system": "Al-Ga-Mg",
"density": 2.3894171328811984,
"density_atomic": 0.047463446308636796,
"volume": 168.55076110527315,
"volume_molar": 12.687955107263601,
"formula_full": "Mg6 Al1 Ga1",
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"spacegroup": 38
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{
"id": "jvasp-52750",
"created_at": "2022-09-04T14:37:33.270904Z",
"updated_at": "2022-09-04T14:37:33.270924Z",
"structure_string": "Cr1 Ni1 F6\n1.0\n4.341212 0.033968 2.953620\n1.580673 4.043358 2.953620\n0.049334 0.033968 5.250481\nCr Ni F\n1 1 6\ndirect\n0.499999 0.500001 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.118237 0.398661 0.740861 F\n0.398660 0.740862 0.118238 F\n0.740860 0.118239 0.398661 F\n0.259137 0.881763 0.601340 F\n0.601338 0.259140 0.881762 F\n0.881761 0.601340 0.259139 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 4.09903243548265,
"density_atomic": 0.0878937482360025,
"volume": 91.01898781832914,
"volume_molar": 6.851614455933793,
"formula_full": "Cr1 Ni1 F6",
"formula_reduced": "CrNiF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4353551868749999,
"spacegroup": 148
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{
"id": "jvasp-94246",
"created_at": "2022-09-04T14:35:56.463108Z",
"updated_at": "2022-09-04T14:35:56.463132Z",
"structure_string": "Na1 Mg6 Fe1\n1.0\n7.179981 -1.923909 0.000000\n-5.256108 9.104028 0.000000\n0.000000 0.000000 3.184784\nNa Mg Fe\n1 6 1\ndirect\n0.250229 0.875115 0.250000 Na\n0.749664 0.374824 0.250000 Mg\n0.749664 0.874841 0.250000 Mg\n0.249776 0.165825 0.749999 Mg\n0.249764 0.583944 0.749999 Mg\n0.832148 0.166071 0.749999 Mg\n0.668375 0.584191 0.749999 Mg\n0.250377 0.375188 0.250000 Fe\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Fe"
],
"chemical_system": "Fe-Mg-Na",
"density": 2.1200037799216602,
"density_atomic": 0.04546137329763817,
"volume": 175.97356656217906,
"volume_molar": 13.246719848458396,
"formula_full": "Na1 Mg6 Fe1",
"formula_reduced": "NaMg6Fe",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-29341",
"created_at": "2022-09-04T14:37:50.581511Z",
"updated_at": "2022-09-04T14:37:50.581529Z",
"structure_string": "Bi4 Au4 Br24\n1.0\n7.266249 -0.009382 -0.544875\n-3.839038 9.580459 -2.790226\n-0.006312 -0.099484 14.532175\nBi Au Br\n4 4 24\ndirect\n0.590789 0.921489 0.620164 Bi\n0.409212 0.078512 0.379837 Bi\n0.977141 0.312427 0.869749 Bi\n0.022859 0.687573 0.130252 Bi\n0.299778 0.635096 0.765486 Au\n0.700223 0.364905 0.234515 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.243941 0.895389 0.030530 Br\n0.734286 0.800164 0.025059 Br\n0.265714 0.199836 0.974941 Br\n0.590053 0.184694 0.738838 Br\n0.759700 0.046573 0.482920 Br\n0.993929 0.057903 0.723948 Br\n0.006071 0.942097 0.276053 Br\n0.756060 0.104611 0.969470 Br\n0.240300 0.953428 0.517080 Br\n0.409948 0.815306 0.261163 Br\n0.214415 0.285822 0.489717 Br\n0.654887 0.581828 0.227853 Br\n0.275998 0.627292 0.493156 Br\n0.724002 0.372709 0.506844 Br\n0.727387 0.436857 0.978518 Br\n0.345113 0.418173 0.772148 Br\n0.049503 0.467723 0.218512 Br\n0.950497 0.532278 0.781488 Br\n0.752646 0.154477 0.249506 Br\n0.247355 0.845523 0.750494 Br\n0.350535 0.258176 0.247748 Br\n0.649466 0.741825 0.752252 Br\n0.785586 0.714179 0.510283 Br\n0.272613 0.563144 0.021482 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Bi-Br",
"density": 5.829119217938623,
"density_atomic": 0.0317189315471026,
"volume": 1008.8612207028478,
"volume_molar": 18.985950869931177,
"formula_full": "Bi4 Au4 Br24",
"formula_reduced": "BiAuBr6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
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{
"id": "jvasp-31174",
"created_at": "2022-09-04T14:38:08.760351Z",
"updated_at": "2022-09-04T14:38:08.760367Z",
"structure_string": "Ag1 As1 F6\n1.0\n5.926013 0.000000 0.000000\n2.963006 5.132078 0.000000\n2.963006 1.710692 4.838569\nAg As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.212595 0.787406 0.212594 F\n0.212595 0.212594 0.787406 F\n0.787406 0.212594 0.212594 F\n0.212595 0.787406 0.787406 F\n0.787406 0.787406 0.212594 F\n0.787406 0.212594 0.787406 F\n",
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"density": 3.3489700359955172,
"density_atomic": 0.054364725571324435,
"volume": 147.15424231295543,
"volume_molar": 11.07729450799707,
"formula_full": "Ag1 As1 F6",
"formula_reduced": "AgAsF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-13155",
"created_at": "2022-09-04T14:36:50.698988Z",
"updated_at": "2022-09-04T14:36:50.698999Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n7.766130 -0.205493 0.046971\n-1.208458 7.492700 -0.132921\n-2.460693 -2.355614 9.088866\nAl Bi Br\n2 2 12\ndirect\n0.680082 0.272287 0.843162 Al\n0.319918 0.727714 0.156839 Al\n0.803189 0.481008 0.291489 Bi\n0.196812 0.518993 0.708512 Bi\n0.526331 0.289594 0.352903 Br\n0.473670 0.710407 0.647097 Br\n0.759264 0.586951 0.962526 Br\n0.240736 0.413051 0.037474 Br\n0.842512 0.182576 0.681456 Br\n0.157489 0.817425 0.318545 Br\n0.744122 0.128015 0.034337 Br\n0.255878 0.871986 0.965663 Br\n0.368047 0.177614 0.707967 Br\n0.631953 0.822387 0.292034 Br\n0.067362 0.294000 0.405122 Br\n0.932639 0.706001 0.594878 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Bi-Br",
"density": 4.5244130675985925,
"density_atomic": 0.03046931832314098,
"volume": 525.1184102746481,
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"formula_full": "Al2 Bi2 Br12",
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{
"id": "jvasp-24314",
"created_at": "2022-09-04T14:38:27.951542Z",
"updated_at": "2022-09-04T14:38:27.951558Z",
"structure_string": "Ni1 Pb1 F6\n1.0\n4.635736 0.061528 3.239211\n1.721003 4.304878 3.239211\n0.089574 0.061528 5.654601\nNi Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.499999 0.500001 0.500000 Pb\n0.383581 0.014155 0.820370 F\n0.014153 0.820371 0.383582 F\n0.179628 0.616419 0.985847 F\n0.985847 0.179630 0.616417 F\n0.616417 0.985848 0.179629 F\n0.820371 0.383583 0.014154 F\n",
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],
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"density": 5.712121735599314,
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"formula_full": "Ni1 Pb1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
}
]
}